1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea

C150H177N55O11S — CID 160839466

IUPAC1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
SMILESCC(=O)NCCCNc1cc(C)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3ccccc3n2)n1.Cc1cc(NCCCN)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCN(C)C)nc(NC(=O)Nc2ccc3ccccc3n2)n1.Cc1cc(NCCN)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCN)nc(NC(=O)Nc2ccc3ccccc3n2)n1
InChIInChI=1S/C20H23N7O2.2C20H25N7O.C19H23N7O.C19H22N6O3S.C18H21N7O.2C17H19N7O/c1-13-10-17(22-9-5-8-21-14(2)28)25-19(24-13)27-20(29)26-18-11-15-6-3-4-7-16(15)12-23-18;1-14-13-18(21-11-6-12-27(2)3)24-19(22-14)26-20(28)25-17-10-9-15-7-4-5-8-16(15)23-17;1-14-11-17(21-9-6-10-27(2)3)24-19(23-14)26-20(28)25-18-12-15-7-4-5-8-16(15)13-22-18;1-13-12-17(20-10-11-26(2)3)23-18(21-13)25-19(27)24-16-9-8-14-6-4-5-7-15(14)22-16;1-13-10-16(20-8-5-9-29(2,27)28)23-18(22-13)25-19(26)24-17-11-14-6-3-4-7-15(14)12-21-17;1-12-9-15(20-8-4-7-19)23-17(22-12)25-18(26)24-16-10-13-5-2-3-6-14(13)11-21-16;1-11-8-14(19-7-6-18)22-16(21-11)24-17(25)23-15-9-12-4-2-3-5-13(12)10-20-15;1-11-10-15(19-9-8-18)22-16(20-11)24-17(25)23-14-7-6-12-4-2-3-5-13(12)21-14/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27,29);4-5,7-10,13H,6,11-12H2,1-3H3,(H3,21,22,23,24,25,26,28);4-5,7-8,11-13H,6,9-10H2,1-3H3,(H3,21,22,23,24,25,26,28);4-9,12H,10-11H2,1-3H3,(H3,20,21,22,23,24,25,27);3-4,6-7,10-12H,5,8-9H2,1-2H3,(H3,20,21,22,23,24,25,26);2-3,5-6,9-11H,4,7-8,19H2,1H3,(H3,20,21,22,23,24,25,26);2-5,8-10H,6-7,18H2,1H3,(H3,19,20,21,22,23,24,25);2-7,10H,8-9,18H2,1H3,(H3,19,20,21,22,23,24,25)
InChIKeySHVJMGHPKHQCBZ-UHFFFAOYSA-N
MW2958.51 g/mol
LogP22.81
Rot. Bonds50

About 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea

1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea (PubChem CID 160839466) has the molecular formula C150H177N55O11S and a molecular weight of 2958.51 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
PubChem CID160839466
Molecular FormulaC150H177N55O11S
Molecular Weight2958.51 g/mol
Exact Mass2956.47
IUPAC Name1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
SMILESCC(=O)NCCCNc1cc(C)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3ccccc3n2)n1.Cc1cc(NCCCN)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCN(C)C)nc(NC(=O)Nc2ccc3ccccc3n2)n1.Cc1cc(NCCN)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCN)nc(NC(=O)Nc2ccc3ccccc3n2)n1
InChIInChI=1S/C20H23N7O2.2C20H25N7O.C19H23N7O.C19H22N6O3S.C18H21N7O.2C17H19N7O/c1-13-10-17(22-9-5-8-21-14(2)28)25-19(24-13)27-20(29)26-18-11-15-6-3-4-7-16(15)12-23-18;1-14-13-18(21-11-6-12-27(2)3)24-19(22-14)26-20(28)25-17-10-9-15-7-4-5-8-16(15)23-17;1-14-11-17(21-9-6-10-27(2)3)24-19(23-14)26-20(28)25-18-12-15-7-4-5-8-16(15)13-22-18;1-13-12-17(20-10-11-26(2)3)23-18(21-13)25-19(27)24-16-9-8-14-6-4-5-7-15(14)22-16;1-13-10-16(20-8-5-9-29(2,27)28)23-18(22-13)25-19(26)24-17-11-14-6-3-4-7-15(14)12-21-17;1-12-9-15(20-8-4-7-19)23-17(22-12)25-18(26)24-16-10-13-5-2-3-6-14(13)11-21-16;1-11-8-14(19-7-6-18)22-16(21-11)24-17(25)23-15-9-12-4-2-3-5-13(12)10-20-15;1-11-10-15(19-9-8-18)22-16(20-11)24-17(25)23-14-7-6-12-4-2-3-5-13(12)21-14/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27,29);4-5,7-10,13H,6,11-12H2,1-3H3,(H3,21,22,23,24,25,26,28);4-5,7-8,11-13H,6,9-10H2,1-3H3,(H3,21,22,23,24,25,26,28);4-9,12H,10-11H2,1-3H3,(H3,20,21,22,23,24,25,27);3-4,6-7,10-12H,5,8-9H2,1-2H3,(H3,20,21,22,23,24,25,26);2-3,5-6,9-11H,4,7-8,19H2,1H3,(H3,20,21,22,23,24,25,26);2-5,8-10H,6-7,18H2,1H3,(H3,19,20,21,22,23,24,25);2-7,10H,8-9,18H2,1H3,(H3,19,20,21,22,23,24,25)
InChIKeySHVJMGHPKHQCBZ-UHFFFAOYSA-N
XLogP22.81
TPSA885.66 Ų
H-Bond Donors28
H-Bond Acceptors49
Rotatable Bonds50
Heavy Atoms217
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002958.51
LogP ≤ 522.81
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea with MolForge

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Related Compounds

1,3,4,6,7,8,9,9a-Octahydropyrido[1,2-a]pyrazin-2-yl-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone
CID 50943056
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-pyridin-3-ylquinazolin-4-yl)amino]acetamide
CID 4868816
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine
CID 159271309
1-cyclopropyl-3-[4-(3-ethynylanilino)quinazolin-6-yl]-1-(pyridin-3-ylmethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methylsulfanylethyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(3-methylsulfanylpropyl)urea;1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(oxan-4-yl)urea;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide;N-[4-(3-ethynylanilino)quinazolin-6-yl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 159578647
N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;N-[(5-fluoro-2-pyridinyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylquinazolin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)quinazolin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 160890596
6-(1,1-dioxo-1,4-thiazinan-4-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine;N-[[3-fluoro-4-(2-fluoro-4-pyridinyl)phenyl]methyl]-6-(3-fluorophenyl)-2,7-naphthyridin-1-amine;N-[[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]methyl]-6-(3-fluorophenyl)-2,7-naphthyridin-1-amine;6-(3-fluorophenyl)-N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-2,7-naphthyridin-1-amine;6-(4-methylpiperazin-1-yl)-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-2,7-naphthyridin-1-amine
CID 160987149
1-[2-[6-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166465637
N-[2-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]-4-pyridinyl]amino]-5-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-8-propan-2-ylquinazolin-7-yl]prop-2-enamide
CID 166465823
1-[(2S)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]isoquinolin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166465921
N-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]prop-2-enamide
CID 166466007
1-[(2R)-2-[3-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-ylisoquinolin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166466010
1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]piperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 166466024

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The IUPAC name of 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea (CID 160839466) is 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The canonical SMILES for 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea is CC(=O)NCCCNc1cc(C)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCN(C)C)nc(NC(=O)Nc2ccc3ccccc3n2)n1.Cc1cc(NCCCN)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCN(C)C)nc(NC(=O)Nc2ccc3ccccc3n2)n1.Cc1cc(NCCN)nc(NC(=O)Nc2cc3ccccc3cn2)n1.Cc1cc(NCCN)nc(NC(=O)Nc2ccc3ccccc3n2)n1.
What is the InChIKey of 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The InChIKey is SHVJMGHPKHQCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2.2C20H25N7O.C19H23N7O.C19H22N6O3S.C18H21N7O.2C17H19N7O/c1-13-10-17(22-9-5-8-21-14(2)28)25-19(24-13)27-20(29)26-18-11-15-6-3-4-7-16(15)12-23-18;1-14-13-18(21-11-6-12-27(2)3)24-19(22-14)26-20(28)25-17-10-9-15-7-4-5-8-16(15)23-17;1-14-11-17(21-9-6-10-27(2)3)24-19(23-14)26-20(28)25-18-12-15-7-4-5-8-16(15)13-22-18;1-13-12-17(20-10-11-26(2)3)23-18(21-13)25-19(27)24-16-9-8-14-6-4-5-7-15(14)22-16;1-13-10-16(20-8-5-9-29(2,27)28)23-18(22-13)25-19(26)24-17-11-14-6-3-4-7-15(14)12-21-17;1-12-9-15(20-8-4-7-19)23-17(22-12)25-18(26)24-16-10-13-5-2-3-6-14(13)11-21-16;1-11-8-14(19-7-6-18)22-16(21-11)24-17(25)23-15-9-12-4-2-3-5-13(12)10-20-15;1-11-10-15(19-9-8-18)22-16(20-11)24-17(25)23-14-7-6-12-4-2-3-5-13(12)21-14/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,21,28)(H3,22,23,24,25,26,27,29);4-5,7-10,13H,6,11-12H2,1-3H3,(H3,21,22,23,24,25,26,28);4-5,7-8,11-13H,6,9-10H2,1-3H3,(H3,21,22,23,24,25,26,28);4-9,12H,10-11H2,1-3H3,(H3,20,21,22,23,24,25,27);3-4,6-7,10-12H,5,8-9H2,1-2H3,(H3,20,21,22,23,24,25,26);2-3,5-6,9-11H,4,7-8,19H2,1H3,(H3,20,21,22,23,24,25,26);2-5,8-10H,6-7,18H2,1H3,(H3,19,20,21,22,23,24,25);2-7,10H,8-9,18H2,1H3,(H3,19,20,21,22,23,24,25).
What are the key properties of 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea has a molecular weight of 2958.51 g/mol, XLogP of 22.81, 50 rotatable bonds, 28 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-(2-aminoethylamino)-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-(3-aminopropylamino)-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-isoquinolin-3-ylurea;1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-quinolin-2-ylurea;N-[3-[[2-(isoquinolin-3-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]propyl]acetamide;1-isoquinolin-3-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 160839466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).