N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide

C33H27ClFN5O3S — CID 163272129

About N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide

N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 163272129) has the molecular formula C33H27ClFN5O3S and a molecular weight of 628.13 g/mol. Its IUPAC name is N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide
• PubChem CID: 163272129
• Molecular Formula: C33H27ClFN5O3S
• Molecular Weight: 628.13 g/mol
• Exact Mass: 627.15
• IUPAC Name: N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide
• SMILES: COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cc6ccc(Cl)cc6F)nccc45)csc23)c(OC)c1
• InChI: InChI=1S/C33H27ClFN5O3S/c1-18-4-9-23-24(10-11-36-27(23)12-19-5-7-21(34)13-26(19)35)29(18)40-33(41)25-16-44-31-30(25)38-17-39-32(31)37-15-20-6-8-22(42-2)14-28(20)43-3/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,40,41)(H,37,38,39)
• InChIKey: ADHAPDINHRVFNB-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.13
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide (CID 163272129) is N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cc6ccc(Cl)cc6F)nccc45)csc23)c(OC)c1.

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

The InChIKey is ADHAPDINHRVFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClFN5O3S/c1-18-4-9-23-24(10-11-36-27(23)12-19-5-7-21(34)13-26(19)35)29(18)40-33(41)25-16-44-31-30(25)38-17-39-32(31)37-15-20-6-8-22(42-2)14-28(20)43-3/h4-11,13-14,16-17H,12,15H2,1-3H3,(H,40,41)(H,37,38,39).

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

N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 628.13 g/mol, XLogP of 7.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chloro-2-fluorophenyl)methyl]-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 163272129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).