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

C35H30ClFN6O3 — CID 163272149

IUPACN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(C)cc23)c(OC)c1
InChIInChI=1S/C35H30ClFN6O3/c1-19-14-25-32(40-18-41-33(25)39-17-21-9-10-22(45-3)16-29(21)46-4)26(15-19)35(44)43-31-20(2)8-11-24-23(31)12-13-38-34(24)42-28-7-5-6-27(36)30(28)37/h5-16,18H,17H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyNXPWVCITJDLZAU-UHFFFAOYSA-N
MW637.12 g/mol
LogP8.21
Rot. Bonds9

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

N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide (PubChem CID 163272149) has the molecular formula C35H30ClFN6O3 and a molecular weight of 637.12 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide
PubChem CID163272149
Molecular FormulaC35H30ClFN6O3
Molecular Weight637.12 g/mol
Exact Mass636.21
IUPAC NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(C)cc23)c(OC)c1
InChIInChI=1S/C35H30ClFN6O3/c1-19-14-25-32(40-18-41-33(25)39-17-21-9-10-22(45-3)16-29(21)46-4)26(15-19)35(44)43-31-20(2)8-11-24-23(31)12-13-38-34(24)42-28-7-5-6-27(36)30(28)37/h5-16,18H,17H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyNXPWVCITJDLZAU-UHFFFAOYSA-N
XLogP8.21
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.12
LogP ≤ 58.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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]-6-methylquinazoline-8-carboxamide?
The IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide (CID 163272149) is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide?
The canonical SMILES for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(C)cc23)c(OC)c1.
What is the InChIKey of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide?
The InChIKey is NXPWVCITJDLZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClFN6O3/c1-19-14-25-32(40-18-41-33(25)39-17-21-9-10-22(45-3)16-29(21)46-4)26(15-19)35(44)43-31-20(2)8-11-24-23(31)12-13-38-34(24)42-28-7-5-6-27(36)30(28)37/h5-16,18H,17H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41).
What are the key properties of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide?
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methylquinazoline-8-carboxamide has a molecular weight of 637.12 g/mol, XLogP of 8.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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]-6-methylquinazoline-8-carboxamide is sourced from PubChem (CID 163272149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).