N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide

C33H29ClFN7O3 — CID 163272270

IUPACN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cn(C)c23)c(OC)c1
InChIInChI=1S/C33H29ClFN7O3/c1-18-8-11-22-21(12-13-36-31(22)40-25-7-5-6-24(34)27(25)35)28(18)41-33(43)23-16-42(2)30-29(23)38-17-39-32(30)37-15-19-9-10-20(44-3)14-26(19)45-4/h5-14,16-17H,15H2,1-4H3,(H,36,40)(H,41,43)(H,37,38,39)
InChIKeyVZHIZYITGWGMBW-UHFFFAOYSA-N
MW626.09 g/mol
LogP7.24
Rot. Bonds9

About N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide

N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 163272270) has the molecular formula C33H29ClFN7O3 and a molecular weight of 626.09 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID163272270
Molecular FormulaC33H29ClFN7O3
Molecular Weight626.09 g/mol
Exact Mass625.20
IUPAC NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cn(C)c23)c(OC)c1
InChIInChI=1S/C33H29ClFN7O3/c1-18-8-11-22-21(12-13-36-31(22)40-25-7-5-6-24(34)27(25)35)28(18)41-33(43)23-16-42(2)30-29(23)38-17-39-32(30)37-15-19-9-10-20(44-3)14-26(19)45-4/h5-14,16-17H,15H2,1-4H3,(H,36,40)(H,41,43)(H,37,38,39)
InChIKeyVZHIZYITGWGMBW-UHFFFAOYSA-N
XLogP7.24
TPSA115.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.09
LogP ≤ 57.24
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]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 163272270) is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cn(C)c23)c(OC)c1.
What is the InChIKey of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is VZHIZYITGWGMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN7O3/c1-18-8-11-22-21(12-13-36-31(22)40-25-7-5-6-24(34)27(25)35)28(18)41-33(43)23-16-42(2)30-29(23)38-17-39-32(30)37-15-19-9-10-20(44-3)14-26(19)45-4/h5-14,16-17H,15H2,1-4H3,(H,36,40)(H,41,43)(H,37,38,39).
What are the key properties of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 626.09 g/mol, XLogP of 7.24, 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]-5-methylpyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 163272270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).