N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide

C29H23F3N6O2 — CID 24863935

IUPACN-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide
SMILESCOc1ccc(Nc2ncnc3c(-c4ccc5nc(NC(=O)C6CC6)ncc5c4)c(C)ccc23)cc1C(F)(F)F
InChIInChI=1S/C29H23F3N6O2/c1-15-3-8-20-25(34-14-35-26(20)36-19-7-10-23(40-2)21(12-19)29(30,31)32)24(15)17-6-9-22-18(11-17)13-33-28(37-22)38-27(39)16-4-5-16/h3,6-14,16H,4-5H2,1-2H3,(H,34,35,36)(H,33,37,38,39)
InChIKeyTXGJTLHPPBHJAV-UHFFFAOYSA-N
MW544.54 g/mol
LogP6.67
Rot. Bonds6

About N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide

N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide (PubChem CID 24863935) has the molecular formula C29H23F3N6O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide
PubChem CID24863935
Molecular FormulaC29H23F3N6O2
Molecular Weight544.54 g/mol
Exact Mass544.18
IUPAC NameN-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide
SMILESCOc1ccc(Nc2ncnc3c(-c4ccc5nc(NC(=O)C6CC6)ncc5c4)c(C)ccc23)cc1C(F)(F)F
InChIInChI=1S/C29H23F3N6O2/c1-15-3-8-20-25(34-14-35-26(20)36-19-7-10-23(40-2)21(12-19)29(30,31)32)24(15)17-6-9-22-18(11-17)13-33-28(37-22)38-27(39)16-4-5-16/h3,6-14,16H,4-5H2,1-2H3,(H,34,35,36)(H,33,37,38,39)
InChIKeyTXGJTLHPPBHJAV-UHFFFAOYSA-N
XLogP6.67
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide (CID 24863935) is N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide is COc1ccc(Nc2ncnc3c(-c4ccc5nc(NC(=O)C6CC6)ncc5c4)c(C)ccc23)cc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide?
The InChIKey is TXGJTLHPPBHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O2/c1-15-3-8-20-25(34-14-35-26(20)36-19-7-10-23(40-2)21(12-19)29(30,31)32)24(15)17-6-9-22-18(11-17)13-33-28(37-22)38-27(39)16-4-5-16/h3,6-14,16H,4-5H2,1-2H3,(H,34,35,36)(H,33,37,38,39).
What are the key properties of N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide?
N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide has a molecular weight of 544.54 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-methoxy-3-(trifluoromethyl)anilino]-7-methylquinazolin-8-yl]quinazolin-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 24863935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).