N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide

C25H27F2N9O2 — CID 121366450

About N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide

N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide (PubChem CID 121366450) has the molecular formula C25H27F2N9O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide
• PubChem CID: 121366450
• Molecular Formula: C25H27F2N9O2
• Molecular Weight: 523.55 g/mol
• Exact Mass: 523.23
• IUPAC Name: N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide
• SMILES: COCc1nc(C(=O)NCc2cc3ccnc(N)c3cc2C)nn1Cc1cnc(N2CCC(F)(F)C2)nc1
• InChI: InChI=1S/C25H27F2N9O2/c1-15-7-19-17(3-5-29-21(19)28)8-18(15)11-30-23(37)22-33-20(13-38-2)36(34-22)12-16-9-31-24(32-10-16)35-6-4-25(26,27)14-35/h3,5,7-10H,4,6,11-14H2,1-2H3,(H2,28,29)(H,30,37)
• InChIKey: ZALFHGKTBBMFII-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 136.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.55
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide (CID 121366450) is N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide is COCc1nc(C(=O)NCc2cc3ccnc(N)c3cc2C)nn1Cc1cnc(N2CCC(F)(F)C2)nc1.

What is the InChIKey of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide?

The InChIKey is ZALFHGKTBBMFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O2/c1-15-7-19-17(3-5-29-21(19)28)8-18(15)11-30-23(37)22-33-20(13-38-2)36(34-22)12-16-9-31-24(32-10-16)35-6-4-25(26,27)14-35/h3,5,7-10H,4,6,11-14H2,1-2H3,(H2,28,29)(H,30,37).

What are the key properties of N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide?

N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-amino-7-methylisoquinolin-6-yl)methyl]-1-[[2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-5-yl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 121366450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).