4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C29H27ClN6OS — CID 159454922

About 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 159454922) has the molecular formula C29H27ClN6OS and a molecular weight of 543.10 g/mol. Its IUPAC name is 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 159454922
• Molecular Formula: C29H27ClN6OS
• Molecular Weight: 543.10 g/mol
• Exact Mass: 542.17
• IUPAC Name: 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: Cc1ccc2c(Cc3ccc(Cl)c(CN4CCCC4)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
• InChI: InChI=1S/C29H27ClN6OS/c1-17-4-6-20-21(25(17)35-29(37)22-15-38-27-26(22)33-16-34-28(27)31)8-9-32-24(20)13-18-5-7-23(30)19(12-18)14-36-10-2-3-11-36/h4-9,12,15-16H,2-3,10-11,13-14H2,1H3,(H,35,37)(H2,31,33,34)
• InChIKey: LTVOIRZYPIHWLI-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.10
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 159454922) is 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Cc3ccc(Cl)c(CN4CCCC4)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12.

What is the InChIKey of 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

The InChIKey is LTVOIRZYPIHWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN6OS/c1-17-4-6-20-21(25(17)35-29(37)22-15-38-27-26(22)33-16-34-28(27)31)8-9-32-24(20)13-18-5-7-23(30)19(12-18)14-36-10-2-3-11-36/h4-9,12,15-16H,2-3,10-11,13-14H2,1H3,(H,35,37)(H2,31,33,34).

What are the key properties of 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?

4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 543.10 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159454922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).