4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide

C34H25F5N6O3 — CID 163272205

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6c(F)c(F)c(F)c(F)c6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H25F5N6O3/c1-16-7-10-20-19(11-12-40-33(20)44-31-27(38)25(36)24(35)26(37)28(31)39)29(16)45-34(46)22-6-4-5-21-30(22)42-15-43-32(21)41-14-17-8-9-18(47-2)13-23(17)48-3/h4-13,15H,14H2,1-3H3,(H,40,44)(H,45,46)(H,41,42,43)
InChIKeyLNBCCKUEFBKTFM-UHFFFAOYSA-N
MW660.60 g/mol
LogP7.81
Rot. Bonds9

About 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272205) has the molecular formula C34H25F5N6O3 and a molecular weight of 660.60 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272205
Molecular FormulaC34H25F5N6O3
Molecular Weight660.60 g/mol
Exact Mass660.19
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6c(F)c(F)c(F)c(F)c6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H25F5N6O3/c1-16-7-10-20-19(11-12-40-33(20)44-31-27(38)25(36)24(35)26(37)28(31)39)29(16)45-34(46)22-6-4-5-21-30(22)42-15-43-32(21)41-14-17-8-9-18(47-2)13-23(17)48-3/h4-13,15H,14H2,1-3H3,(H,40,44)(H,45,46)(H,41,42,43)
InChIKeyLNBCCKUEFBKTFM-UHFFFAOYSA-N
XLogP7.81
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.60
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272205) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6c(F)c(F)c(F)c(F)c6F)nccc45)cccc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is LNBCCKUEFBKTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F5N6O3/c1-16-7-10-20-19(11-12-40-33(20)44-31-27(38)25(36)24(35)26(37)28(31)39)29(16)45-34(46)22-6-4-5-21-30(22)42-15-43-32(21)41-14-17-8-9-18(47-2)13-23(17)48-3/h4-13,15H,14H2,1-3H3,(H,40,44)(H,45,46)(H,41,42,43).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 660.60 g/mol, XLogP of 7.81, 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-[6-methyl-1-(2,3,4,5,6-pentafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).