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

C27H26F3N5O2 — CID 155539628

IUPAC6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)C)cn1
InChIInChI=1S/C27H26F3N5O2/c1-15(17-7-6-8-19(11-17)27(28,29)30)32-25-21-12-20(24(37-5)13-23(21)33-16(2)34-25)22-10-9-18(14-31-22)26(36)35(3)4/h6-15H,1-5H3,(H,32,33,34)/t15-/m1/s1
InChIKeyADGNLKNXPVHCEZ-OAHLLOKOSA-N
MW509.53 g/mol
LogP5.90
Rot. Bonds6

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

6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 155539628) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide
PubChem CID155539628
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)C)cn1
InChIInChI=1S/C27H26F3N5O2/c1-15(17-7-6-8-19(11-17)27(28,29)30)32-25-21-12-20(24(37-5)13-23(21)33-16(2)34-25)22-10-9-18(14-31-22)26(36)35(3)4/h6-15H,1-5H3,(H,32,33,34)/t15-/m1/s1
InChIKeyADGNLKNXPVHCEZ-OAHLLOKOSA-N
XLogP5.90
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide (CID 155539628) is 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)C)cn1.
What is the InChIKey of 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is ADGNLKNXPVHCEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-15(17-7-6-8-19(11-17)27(28,29)30)32-25-21-12-20(24(37-5)13-23(21)33-16(2)34-25)22-10-9-18(14-31-22)26(36)35(3)4/h6-15H,1-5H3,(H,32,33,34)/t15-/m1/s1.
What are the key properties of 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide?
6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155539628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).