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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cncc23)c(OC)c1
InChIInChI=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)
InChIKeyPOBLGAARAQZSKO-UHFFFAOYSA-N
MW624.08 g/mol
LogP7.30
Rot. Bonds9

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 NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide
PubChem CID163272088
Molecular FormulaC33H27ClFN7O3
Molecular Weight624.08 g/mol
Exact Mass623.18
IUPAC NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]pyrido[4,3-d]pyrimidine-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cncc23)c(OC)c1
InChIInChI=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)
InChIKeyPOBLGAARAQZSKO-UHFFFAOYSA-N
XLogP7.30
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.08
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).

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