N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide

C25H29N9O3 — CID 121366427

IUPACN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCOCc1nc(C(=O)NCc2ccc3c(N)nccc3c2OC)nn1Cc1cnc(N2CCCC2)nc1
InChIInChI=1S/C25H29N9O3/c1-36-15-20-31-23(32-34(20)14-16-11-29-25(30-12-16)33-9-3-4-10-33)24(35)28-13-17-5-6-19-18(21(17)37-2)7-8-27-22(19)26/h5-8,11-12H,3-4,9-10,13-15H2,1-2H3,(H2,26,27)(H,28,35)
InChIKeyOQBLLQDNYHVYAF-UHFFFAOYSA-N
MW503.57 g/mol
LogP1.93
Rot. Bonds9

About N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 121366427) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID121366427
Molecular FormulaC25H29N9O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC NameN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCOCc1nc(C(=O)NCc2ccc3c(N)nccc3c2OC)nn1Cc1cnc(N2CCCC2)nc1
InChIInChI=1S/C25H29N9O3/c1-36-15-20-31-23(32-34(20)14-16-11-29-25(30-12-16)33-9-3-4-10-33)24(35)28-13-17-5-6-19-18(21(17)37-2)7-8-27-22(19)26/h5-8,11-12H,3-4,9-10,13-15H2,1-2H3,(H2,26,27)(H,28,35)
InChIKeyOQBLLQDNYHVYAF-UHFFFAOYSA-N
XLogP1.93
TPSA146.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
CID 121366568
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-methyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1,2,4-triazole-3-carboxamide
CID 121366522
N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 121366302
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 121366597
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 121366572
N-[(1-amino-7-methoxyisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide
CID 121366593
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 121366342
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121366358
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]imidazole-4-carboxamide
CID 121366303
N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 121366256
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959370
2-(4-methoxyphenyl)-N-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 72718286

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide (CID 121366427) is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide is COCc1nc(C(=O)NCc2ccc3c(N)nccc3c2OC)nn1Cc1cnc(N2CCCC2)nc1.
What is the InChIKey of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is OQBLLQDNYHVYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-36-15-20-31-23(32-34(20)14-16-11-29-25(30-12-16)33-9-3-4-10-33)24(35)28-13-17-5-6-19-18(21(17)37-2)7-8-27-22(19)26/h5-8,11-12H,3-4,9-10,13-15H2,1-2H3,(H2,26,27)(H,28,35).
What are the key properties of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).