N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide

C33H27ClFN7O3 — CID 163272088

About N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide

N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide (PubChem CID 163272088) has the molecular formula C33H27ClFN7O3 and a molecular weight of 624.08 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide
• PubChem CID: 163272088
• Molecular Formula: C33H27ClFN7O3
• Molecular Weight: 624.08 g/mol
• Exact Mass: 623.18
• IUPAC Name: N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide
• SMILES: COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cncc23)c(OC)c1
• InChI: InChI=1S/C33H27ClFN7O3/c1-18-7-10-22-21(11-12-37-32(22)41-26-6-4-5-25(34)28(26)35)29(18)42-33(43)24-16-36-15-23-30(24)39-17-40-31(23)38-14-19-8-9-20(44-2)13-27(19)45-3/h4-13,15-17H,14H2,1-3H3,(H,37,41)(H,42,43)(H,38,39,40)
• InChIKey: POBLGAARAQZSKO-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 123.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.08
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide?

The IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide (CID 163272088) is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide.

What is the SMILES notation for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide?

The canonical SMILES for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cncc23)c(OC)c1.

What is the InChIKey of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide?

The InChIKey is POBLGAARAQZSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClFN7O3/c1-18-7-10-22-21(11-12-37-32(22)41-26-6-4-5-25(34)28(26)35)29(18)42-33(43)24-16-36-15-23-30(24)39-17-40-31(23)38-14-19-8-9-20(44-2)13-27(19)45-3/h4-13,15-17H,14H2,1-3H3,(H,37,41)(H,42,43)(H,38,39,40).

What are the key properties of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide?

N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide has a molecular weight of 624.08 g/mol, XLogP of 7.30, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 163272088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).