N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide

C30H37F3N4O3 — CID 135176700

IUPACN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1CCC(C(=O)N(C)CCO)CC1
InChIInChI=1S/C30H37F3N4O3/c1-17-22(7-6-8-25(17)30(31,32)33)18(2)34-28-24-15-23(27(40-5)16-26(24)35-19(3)36-28)20-9-11-21(12-10-20)29(39)37(4)13-14-38/h6-8,15-16,18,20-21,38H,9-14H2,1-5H3,(H,34,35,36)/t18-,20?,21?/m1/s1
InChIKeyUIOQLJDUBAHXNI-KMFTYDHNSA-N
MW558.65 g/mol
LogP6.17
Rot. Bonds8

About N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide

N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide (PubChem CID 135176700) has the molecular formula C30H37F3N4O3 and a molecular weight of 558.65 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
PubChem CID135176700
Molecular FormulaC30H37F3N4O3
Molecular Weight558.65 g/mol
Exact Mass558.28
IUPAC NameN-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1CCC(C(=O)N(C)CCO)CC1
InChIInChI=1S/C30H37F3N4O3/c1-17-22(7-6-8-25(17)30(31,32)33)18(2)34-28-24-15-23(27(40-5)16-26(24)35-19(3)36-28)20-9-11-21(12-10-20)29(39)37(4)13-14-38/h6-8,15-16,18,20-21,38H,9-14H2,1-5H3,(H,34,35,36)/t18-,20?,21?/m1/s1
InChIKeyUIOQLJDUBAHXNI-KMFTYDHNSA-N
XLogP6.17
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide (CID 135176700) is N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1C1CCC(C(=O)N(C)CCO)CC1.
What is the InChIKey of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is UIOQLJDUBAHXNI-KMFTYDHNSA-N. The full InChI is InChI=1S/C30H37F3N4O3/c1-17-22(7-6-8-25(17)30(31,32)33)18(2)34-28-24-15-23(27(40-5)16-26(24)35-19(3)36-28)20-9-11-21(12-10-20)29(39)37(4)13-14-38/h6-8,15-16,18,20-21,38H,9-14H2,1-5H3,(H,34,35,36)/t18-,20?,21?/m1/s1.
What are the key properties of N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide?
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 135176700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).