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

C34H27ClF2N6O3 — CID 163272162

IUPACN-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cc(Cl)ccc6F)nccc45)cc(F)cc23)c(OC)c1
InChIInChI=1S/C34H27ClF2N6O3/c1-18-4-8-24-23(10-11-38-33(24)42-28-12-20(35)6-9-27(28)37)30(18)43-34(44)26-14-21(36)13-25-31(26)40-17-41-32(25)39-16-19-5-7-22(45-2)15-29(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyDPOYBEUGMANQLX-UHFFFAOYSA-N
MW641.08 g/mol
LogP8.04
Rot. Bonds9

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

N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide (PubChem CID 163272162) has the molecular formula C34H27ClF2N6O3 and a molecular weight of 641.08 g/mol. Its IUPAC name is N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide
PubChem CID163272162
Molecular FormulaC34H27ClF2N6O3
Molecular Weight641.08 g/mol
Exact Mass640.18
IUPAC NameN-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cc(Cl)ccc6F)nccc45)cc(F)cc23)c(OC)c1
InChIInChI=1S/C34H27ClF2N6O3/c1-18-4-8-24-23(10-11-38-33(24)42-28-12-20(35)6-9-27(28)37)30(18)43-34(44)26-14-21(36)13-25-31(26)40-17-41-32(25)39-16-19-5-7-22(45-2)15-29(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyDPOYBEUGMANQLX-UHFFFAOYSA-N
XLogP8.04
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide?
The IUPAC name of N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide (CID 163272162) is N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide?
The canonical SMILES for N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cc(Cl)ccc6F)nccc45)cc(F)cc23)c(OC)c1.
What is the InChIKey of N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide?
The InChIKey is DPOYBEUGMANQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF2N6O3/c1-18-4-8-24-23(10-11-38-33(24)42-28-12-20(35)6-9-27(28)37)30(18)43-34(44)26-14-21(36)13-25-31(26)40-17-41-32(25)39-16-19-5-7-22(45-2)15-29(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41).
What are the key properties of N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide?
N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide has a molecular weight of 641.08 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide is sourced from PubChem (CID 163272162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).