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

C34H29FN6O3 — CID 163272139

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccccc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H29FN6O3/c1-20-11-14-24-23(15-16-36-33(24)40-28-10-5-4-9-27(28)35)30(20)41-34(42)26-8-6-7-25-31(26)38-19-39-32(25)37-18-21-12-13-22(43-2)17-29(21)44-3/h4-17,19H,18H2,1-3H3,(H,36,40)(H,41,42)(H,37,38,39)
InChIKeyOMHMLWVRLMRDDN-UHFFFAOYSA-N
MW588.64 g/mol
LogP7.25
Rot. Bonds9

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

4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272139) has the molecular formula C34H29FN6O3 and a molecular weight of 588.64 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272139
Molecular FormulaC34H29FN6O3
Molecular Weight588.64 g/mol
Exact Mass588.23
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccccc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H29FN6O3/c1-20-11-14-24-23(15-16-36-33(24)40-28-10-5-4-9-27(28)35)30(20)41-34(42)26-8-6-7-25-31(26)38-19-39-32(25)37-18-21-12-13-22(43-2)17-29(21)44-3/h4-17,19H,18H2,1-3H3,(H,36,40)(H,41,42)(H,37,38,39)
InChIKeyOMHMLWVRLMRDDN-UHFFFAOYSA-N
XLogP7.25
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272139) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccccc6F)nccc45)cccc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is OMHMLWVRLMRDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN6O3/c1-20-11-14-24-23(15-16-36-33(24)40-28-10-5-4-9-27(28)35)30(20)41-34(42)26-8-6-7-25-31(26)38-19-39-32(25)37-18-21-12-13-22(43-2)17-29(21)44-3/h4-17,19H,18H2,1-3H3,(H,36,40)(H,41,42)(H,37,38,39).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 588.64 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).