[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone

C30H29F3N4O3 — CID 155567496

IUPAC[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H29F3N4O3/c1-18(22-5-4-6-23(15-22)30(31,32)33)34-28-25-16-24(27(39-3)17-26(25)35-19(2)36-28)20-7-9-21(10-8-20)29(38)37-11-13-40-14-12-37/h4-10,15-18H,11-14H2,1-3H3,(H,34,35,36)/t18-/m1/s1
InChIKeyLFXBLUZNMRJNAK-GOSISDBHSA-N
MW550.58 g/mol
LogP6.28
Rot. Bonds6

About [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone

[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 155567496) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID155567496
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC Name[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C30H29F3N4O3/c1-18(22-5-4-6-23(15-22)30(31,32)33)34-28-25-16-24(27(39-3)17-26(25)35-19(2)36-28)20-7-9-21(10-8-20)29(38)37-11-13-40-14-12-37/h4-10,15-18H,11-14H2,1-3H3,(H,34,35,36)/t18-/m1/s1
InChIKeyLFXBLUZNMRJNAK-GOSISDBHSA-N
XLogP6.28
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone (CID 155567496) is [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is LFXBLUZNMRJNAK-GOSISDBHSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-18(22-5-4-6-23(15-22)30(31,32)33)34-28-25-16-24(27(39-3)17-26(25)35-19(2)36-28)20-7-9-21(10-8-20)29(38)37-11-13-40-14-12-37/h4-10,15-18H,11-14H2,1-3H3,(H,34,35,36)/t18-/m1/s1.
What are the key properties of [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone?
[4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 550.58 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155567496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).