1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C132H154F6N46O2 — CID 162246767

IUPAC1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESC=C(C)N1CCN(c2cccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1.C=C(OCC)N1CCN(c2cccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1.CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1.Fc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1cc(C2CC2)[nH]n1.Fc1cnc(Nc2cccc(N3CCCCC3)c2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C24H29FN8O.C23H27FN8.C22H25FN8O.C21H25FN8.2C21H24FN7/c1-3-34-16(2)32-9-11-33(12-10-32)19-6-4-5-18(13-19)27-24-26-15-20(25)23(29-24)28-22-14-21(30-31-22)17-7-8-17;1-15(2)31-8-10-32(11-9-31)18-5-3-4-17(12-18)26-23-25-14-19(24)22(28-23)27-21-13-20(29-30-21)16-6-7-16;1-14(32)30-8-10-31(11-9-30)17-6-4-16(5-7-17)25-22-24-13-18(23)21(27-22)26-20-12-19(28-29-20)15-2-3-15;1-29-8-10-30(11-9-29)16-6-4-15(5-7-16)24-21-23-13-17(22)20(26-21)25-19-12-18(27-28-19)14-2-3-14;22-17-13-23-21(26-20(17)25-19-12-18(27-28-19)14-4-5-14)24-15-6-8-16(9-7-15)29-10-2-1-3-11-29;22-17-13-23-21(26-20(17)25-19-12-18(27-28-19)14-7-8-14)24-15-5-4-6-16(11-15)29-9-2-1-3-10-29/h4-6,13-15,17H,2-3,7-12H2,1H3,(H3,26,27,28,29,30,31);3-5,12-14,16H,1,6-11H2,2H3,(H3,25,26,27,28,29,30);4-7,12-13,15H,2-3,8-11H2,1H3,(H3,24,25,26,27,28,29);4-7,12-14H,2-3,8-11H2,1H3,(H3,23,24,25,26,27,28);6-9,12-14H,1-5,10-11H2,(H3,23,24,25,26,27,28);4-6,11-14H,1-3,7-10H2,(H3,23,24,25,26,27,28)
InChIKeyZXLCNAQJVGESEO-UHFFFAOYSA-N
MW2530.99 g/mol
LogP24.91
Rot. Bonds40

About 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 162246767) has the molecular formula C132H154F6N46O2 and a molecular weight of 2530.99 g/mol. Its IUPAC name is 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID162246767
Molecular FormulaC132H154F6N46O2
Molecular Weight2530.99 g/mol
Exact Mass2529.33
IUPAC Name1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESC=C(C)N1CCN(c2cccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1.C=C(OCC)N1CCN(c2cccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1.CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1.Fc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1cc(C2CC2)[nH]n1.Fc1cnc(Nc2cccc(N3CCCCC3)c2)nc1Nc1cc(C2CC2)[nH]n1
InChIInChI=1S/C24H29FN8O.C23H27FN8.C22H25FN8O.C21H25FN8.2C21H24FN7/c1-3-34-16(2)32-9-11-33(12-10-32)19-6-4-5-18(13-19)27-24-26-15-20(25)23(29-24)28-22-14-21(30-31-22)17-7-8-17;1-15(2)31-8-10-32(11-9-31)18-5-3-4-17(12-18)26-23-25-14-19(24)22(28-23)27-21-13-20(29-30-21)16-6-7-16;1-14(32)30-8-10-31(11-9-30)17-6-4-16(5-7-17)25-22-24-13-18(23)21(27-22)26-20-12-19(28-29-20)15-2-3-15;1-29-8-10-30(11-9-29)16-6-4-15(5-7-16)24-21-23-13-17(22)20(26-21)25-19-12-18(27-28-19)14-2-3-14;22-17-13-23-21(26-20(17)25-19-12-18(27-28-19)14-4-5-14)24-15-6-8-16(9-7-15)29-10-2-1-3-11-29;22-17-13-23-21(26-20(17)25-19-12-18(27-28-19)14-7-8-14)24-15-5-4-6-16(11-15)29-9-2-1-3-10-29/h4-6,13-15,17H,2-3,7-12H2,1H3,(H3,26,27,28,29,30,31);3-5,12-14,16H,1,6-11H2,2H3,(H3,25,26,27,28,29,30);4-7,12-13,15H,2-3,8-11H2,1H3,(H3,24,25,26,27,28,29);4-7,12-14H,2-3,8-11H2,1H3,(H3,23,24,25,26,27,28);6-9,12-14H,1-5,10-11H2,(H3,23,24,25,26,27,28);4-6,11-14H,1-3,7-10H2,(H3,23,24,25,26,27,28)
InChIKeyZXLCNAQJVGESEO-UHFFFAOYSA-N
XLogP24.91
TPSA529.82 Ų
H-Bond Donors18
H-Bond Acceptors41
Rotatable Bonds40
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002530.99
LogP ≤ 524.91
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
3-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381734
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617
2-[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 59381833
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one
CID 59405670
1-[4-[3-[[5-fluoro-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 71562046
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 162246767) is 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is C=C(C)N1CCN(c2cccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1.C=C(OCC)N1CCN(c2cccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)c2)CC1.CC(=O)N1CCN(c2ccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(F)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)CC1.Fc1cnc(Nc2ccc(N3CCCCC3)cc2)nc1Nc1cc(C2CC2)[nH]n1.Fc1cnc(Nc2cccc(N3CCCCC3)c2)nc1Nc1cc(C2CC2)[nH]n1.
What is the InChIKey of 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZXLCNAQJVGESEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O.C23H27FN8.C22H25FN8O.C21H25FN8.2C21H24FN7/c1-3-34-16(2)32-9-11-33(12-10-32)19-6-4-5-18(13-19)27-24-26-15-20(25)23(29-24)28-22-14-21(30-31-22)17-7-8-17;1-15(2)31-8-10-32(11-9-31)18-5-3-4-17(12-18)26-23-25-14-19(24)22(28-23)27-21-13-20(29-30-21)16-6-7-16;1-14(32)30-8-10-31(11-9-30)17-6-4-16(5-7-17)25-22-24-13-18(23)21(27-22)26-20-12-19(28-29-20)15-2-3-15;1-29-8-10-30(11-9-29)16-6-4-15(5-7-16)24-21-23-13-17(22)20(26-21)25-19-12-18(27-28-19)14-2-3-14;22-17-13-23-21(26-20(17)25-19-12-18(27-28-19)14-4-5-14)24-15-6-8-16(9-7-15)29-10-2-1-3-11-29;22-17-13-23-21(26-20(17)25-19-12-18(27-28-19)14-7-8-14)24-15-5-4-6-16(11-15)29-9-2-1-3-10-29/h4-6,13-15,17H,2-3,7-12H2,1H3,(H3,26,27,28,29,30,31);3-5,12-14,16H,1,6-11H2,2H3,(H3,25,26,27,28,29,30);4-7,12-13,15H,2-3,8-11H2,1H3,(H3,24,25,26,27,28,29);4-7,12-14H,2-3,8-11H2,1H3,(H3,23,24,25,26,27,28);6-9,12-14H,1-5,10-11H2,(H3,23,24,25,26,27,28);4-6,11-14H,1-3,7-10H2,(H3,23,24,25,26,27,28).
What are the key properties of 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2530.99 g/mol, XLogP of 24.91, 40 rotatable bonds, 18 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-[3-[4-(1-ethoxyethenyl)piperazin-1-yl]phenyl]-5-fluoropyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-fluoro-2-N-[3-(4-prop-1-en-2-ylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 162246767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).