5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide

C27H29N5O2 — CID 155513101

IUPAC5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C27H29N5O2/c1-16-8-7-9-19(12-16)17(2)29-26-22-13-21(25(34-6)14-24(22)30-18(3)31-26)20-10-11-23(28-15-20)27(33)32(4)5/h7-15,17H,1-6H3,(H,29,30,31)/t17-/m1/s1
InChIKeyDTABLNQISVNKIN-QGZVFWFLSA-N
MW455.56 g/mol
LogP5.19
Rot. Bonds6

About 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide

5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide (PubChem CID 155513101) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide
PubChem CID155513101
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccc(C(=O)N(C)C)nc1
InChIInChI=1S/C27H29N5O2/c1-16-8-7-9-19(12-16)17(2)29-26-22-13-21(25(34-6)14-24(22)30-18(3)31-26)20-10-11-23(28-15-20)27(33)32(4)5/h7-15,17H,1-6H3,(H,29,30,31)/t17-/m1/s1
InChIKeyDTABLNQISVNKIN-QGZVFWFLSA-N
XLogP5.19
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide (CID 155513101) is 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1-c1ccc(C(=O)N(C)C)nc1.
What is the InChIKey of 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide?
The InChIKey is DTABLNQISVNKIN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-16-8-7-9-19(12-16)17(2)29-26-22-13-21(25(34-6)14-24(22)30-18(3)31-26)20-10-11-23(28-15-20)27(33)32(4)5/h7-15,17H,1-6H3,(H,29,30,31)/t17-/m1/s1.
What are the key properties of 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide?
5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 155513101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).