2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol

C52H53N17O — CID 158375357

IUPAC2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol
SMILESCC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1.CC(Cc1cccc(CO)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1
InChIInChI=1S/C26H27N9.C26H26N8O/c1-18(13-19-7-6-8-20(14-19)16-27)31-25-28-12-11-23(33-25)34(2)26-32-22(21-9-4-3-5-10-21)15-24-29-17-30-35(24)26;1-18(13-19-7-6-8-20(14-19)16-35)30-25-27-12-11-23(32-25)33(2)26-31-22(21-9-4-3-5-10-21)15-24-28-17-29-34(24)26/h3-12,14-15,17-18H,13,16,27H2,1-2H3,(H,28,31,33);3-12,14-15,17-18,35H,13,16H2,1-2H3,(H,27,30,32)
InChIKeyGVCSMJKRHHOFLQ-UHFFFAOYSA-N
MW932.11 g/mol
LogP7.74
Rot. Bonds16

About 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol

2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol (PubChem CID 158375357) has the molecular formula C52H53N17O and a molecular weight of 932.11 g/mol. Its IUPAC name is 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol.

Molecular Properties

Compound Name2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol
PubChem CID158375357
Molecular FormulaC52H53N17O
Molecular Weight932.11 g/mol
Exact Mass931.46
IUPAC Name2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol
SMILESCC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1.CC(Cc1cccc(CO)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1
InChIInChI=1S/C26H27N9.C26H26N8O/c1-18(13-19-7-6-8-20(14-19)16-27)31-25-28-12-11-23(33-25)34(2)26-32-22(21-9-4-3-5-10-21)15-24-29-17-30-35(24)26;1-18(13-19-7-6-8-20(14-19)16-35)30-25-27-12-11-23(32-25)33(2)26-31-22(21-9-4-3-5-10-21)15-24-28-17-29-34(24)26/h3-12,14-15,17-18H,13,16,27H2,1-2H3,(H,28,31,33);3-12,14-15,17-18,35H,13,16H2,1-2H3,(H,27,30,32)
InChIKeyGVCSMJKRHHOFLQ-UHFFFAOYSA-N
XLogP7.74
TPSA214.51 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.11
LogP ≤ 57.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol with MolForge

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Related Compounds

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US10544143, Example 306
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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol?
The IUPAC name of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol (CID 158375357) is 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol.
What is the SMILES notation for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol?
The canonical SMILES for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol is CC(Cc1cccc(CN)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1.CC(Cc1cccc(CO)c1)Nc1nccc(N(C)c2nc(-c3ccccc3)cc3ncnn23)n1.
What is the InChIKey of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol?
The InChIKey is GVCSMJKRHHOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9.C26H26N8O/c1-18(13-19-7-6-8-20(14-19)16-27)31-25-28-12-11-23(33-25)34(2)26-32-22(21-9-4-3-5-10-21)15-24-29-17-30-35(24)26;1-18(13-19-7-6-8-20(14-19)16-35)30-25-27-12-11-23(32-25)33(2)26-31-22(21-9-4-3-5-10-21)15-24-28-17-29-34(24)26/h3-12,14-15,17-18H,13,16,27H2,1-2H3,(H,28,31,33);3-12,14-15,17-18,35H,13,16H2,1-2H3,(H,27,30,32).
What are the key properties of 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol?
2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol has a molecular weight of 932.11 g/mol, XLogP of 7.74, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-[3-(aminomethyl)phenyl]propan-2-yl]-4-N-methyl-4-N-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)pyrimidine-2,4-diamine;[3-[2-[[4-[methyl-(7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino]pyrimidin-2-yl]amino]propyl]phenyl]methanol is sourced from PubChem (CID 158375357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).