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

C33H25ClF2N6O3 — CID 163272147

IUPACN-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(F)ccc5c(Nc6cccc(Cl)c6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C33H25ClF2N6O3/c1-44-19-10-9-18(27(15-19)45-2)16-38-31-22-5-3-6-23(29(22)39-17-40-31)33(43)42-30-20-13-14-37-32(21(20)11-12-25(30)35)41-26-8-4-7-24(34)28(26)36/h3-15,17H,16H2,1-2H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyCVPQAGYSQPJNCU-UHFFFAOYSA-N
MW627.05 g/mol
LogP7.73
Rot. Bonds9

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

N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (PubChem CID 163272147) has the molecular formula C33H25ClF2N6O3 and a molecular weight of 627.05 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
PubChem CID163272147
Molecular FormulaC33H25ClF2N6O3
Molecular Weight627.05 g/mol
Exact Mass626.16
IUPAC NameN-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(F)ccc5c(Nc6cccc(Cl)c6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C33H25ClF2N6O3/c1-44-19-10-9-18(27(15-19)45-2)16-38-31-22-5-3-6-23(29(22)39-17-40-31)33(43)42-30-20-13-14-37-32(21(20)11-12-25(30)35)41-26-8-4-7-24(34)28(26)36/h3-15,17H,16H2,1-2H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyCVPQAGYSQPJNCU-UHFFFAOYSA-N
XLogP7.73
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.05
LogP ≤ 57.73
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-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (CID 163272147) is N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The canonical SMILES for N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(F)ccc5c(Nc6cccc(Cl)c6F)nccc45)cccc23)c(OC)c1.
What is the InChIKey of N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The InChIKey is CVPQAGYSQPJNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF2N6O3/c1-44-19-10-9-18(27(15-19)45-2)16-38-31-22-5-3-6-23(29(22)39-17-40-31)33(43)42-30-20-13-14-37-32(21(20)11-12-25(30)35)41-26-8-4-7-24(34)28(26)36/h3-15,17H,16H2,1-2H3,(H,37,41)(H,42,43)(H,38,39,40).
What are the key properties of N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
N-[1-(3-chloro-2-fluoroanilino)-6-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide has a molecular weight of 627.05 g/mol, XLogP of 7.73, 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-fluoroisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 163272147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).