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

C39H38ClFN8O3 — CID 163272103

IUPACN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(N4CCN(C)CC4)cc23)c(OC)c1
InChIInChI=1S/C39H38ClFN8O3/c1-23-8-11-28-27(12-13-42-38(28)46-32-7-5-6-31(40)34(32)41)35(23)47-39(50)30-19-25(49-16-14-48(2)15-17-49)18-29-36(30)44-22-45-37(29)43-21-24-9-10-26(51-3)20-33(24)52-4/h5-13,18-20,22H,14-17,21H2,1-4H3,(H,42,46)(H,47,50)(H,43,44,45)
InChIKeyCHVOTKMJAZJCAS-UHFFFAOYSA-N
MW721.24 g/mol
LogP7.66
Rot. Bonds10

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

N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide (PubChem CID 163272103) has the molecular formula C39H38ClFN8O3 and a molecular weight of 721.24 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide
PubChem CID163272103
Molecular FormulaC39H38ClFN8O3
Molecular Weight721.24 g/mol
Exact Mass720.27
IUPAC NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(N4CCN(C)CC4)cc23)c(OC)c1
InChIInChI=1S/C39H38ClFN8O3/c1-23-8-11-28-27(12-13-42-38(28)46-32-7-5-6-31(40)34(32)41)35(23)47-39(50)30-19-25(49-16-14-48(2)15-17-49)18-29-36(30)44-22-45-37(29)43-21-24-9-10-26(51-3)20-33(24)52-4/h5-13,18-20,22H,14-17,21H2,1-4H3,(H,42,46)(H,47,50)(H,43,44,45)
InChIKeyCHVOTKMJAZJCAS-UHFFFAOYSA-N
XLogP7.66
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.24
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide?
The IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide (CID 163272103) is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide?
The canonical SMILES for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(N4CCN(C)CC4)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-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide?
The InChIKey is CHVOTKMJAZJCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClFN8O3/c1-23-8-11-28-27(12-13-42-38(28)46-32-7-5-6-31(40)34(32)41)35(23)47-39(50)30-19-25(49-16-14-48(2)15-17-49)18-29-36(30)44-22-45-37(29)43-21-24-9-10-26(51-3)20-33(24)52-4/h5-13,18-20,22H,14-17,21H2,1-4H3,(H,42,46)(H,47,50)(H,43,44,45).
What are the key properties of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide?
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide has a molecular weight of 721.24 g/mol, XLogP of 7.66, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-(4-methylpiperazin-1-yl)quinazoline-8-carboxamide is sourced from PubChem (CID 163272103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).