2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline

C45H48N14O2S — CID 159265562

IUPAC2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
SMILESCc1cc(N)ccn1.Cc1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cn1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C23H23N7OS.C16H17N5O.C6H8N2/c1-16-4-7-19(15-24-16)26-23(32)25-18-8-5-17(6-9-18)21-27-22(29-11-13-31-14-12-29)20-3-2-10-30(20)28-21;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;1-5-4-6(7)2-3-8-5/h2-10,15H,11-14H2,1H3,(H2,25,26,32);1-7H,8-11,17H2;2-4H,1H3,(H2,7,8)
InChIKeyKXBANLHSJLUXBZ-UHFFFAOYSA-N
MW849.04 g/mol
LogP6.53
Rot. Bonds6

About 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline

2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline (PubChem CID 159265562) has the molecular formula C45H48N14O2S and a molecular weight of 849.04 g/mol. Its IUPAC name is 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline.

Molecular Properties

Compound Name2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
PubChem CID159265562
Molecular FormulaC45H48N14O2S
Molecular Weight849.04 g/mol
Exact Mass848.38
IUPAC Name2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
SMILESCc1cc(N)ccn1.Cc1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cn1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C23H23N7OS.C16H17N5O.C6H8N2/c1-16-4-7-19(15-24-16)26-23(32)25-18-8-5-17(6-9-18)21-27-22(29-11-13-31-14-12-29)20-3-2-10-30(20)28-21;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;1-5-4-6(7)2-3-8-5/h2-10,15H,11-14H2,1H3,(H2,25,26,32);1-7H,8-11,17H2;2-4H,1H3,(H2,7,8)
InChIKeyKXBANLHSJLUXBZ-UHFFFAOYSA-N
XLogP6.53
TPSA187.20 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.04
LogP ≤ 56.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline with MolForge

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Related Compounds

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Wye-687
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4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
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Pyrazolo pyrimidine, 7
CID 44232914
5-[1-(1-Benzyl-piperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-1,3-dihydro-benzoimidazol-2-one
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US9266891, III-19
CID 90161075

Frequently Asked Questions

What is the IUPAC name of 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?
The IUPAC name of 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline (CID 159265562) is 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline.
What is the SMILES notation for 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?
The canonical SMILES for 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline is Cc1cc(N)ccn1.Cc1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)c4cccn4n3)cc2)cn1.Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.
What is the InChIKey of 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?
The InChIKey is KXBANLHSJLUXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS.C16H17N5O.C6H8N2/c1-16-4-7-19(15-24-16)26-23(32)25-18-8-5-17(6-9-18)21-27-22(29-11-13-31-14-12-29)20-3-2-10-30(20)28-21;17-13-5-3-12(4-6-13)15-18-16(20-8-10-22-11-9-20)14-2-1-7-21(14)19-15;1-5-4-6(7)2-3-8-5/h2-10,15H,11-14H2,1H3,(H2,25,26,32);1-7H,8-11,17H2;2-4H,1H3,(H2,7,8).
What are the key properties of 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline?
2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline has a molecular weight of 849.04 g/mol, XLogP of 6.53, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyridin-4-amine;1-(6-methyl-3-pyridinyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline is sourced from PubChem (CID 159265562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).