1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H28N4O — CID 159424789

IUPAC1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2ccc3nc(C)nc(N[C@@H](C)c4cccc(C)c4)c3c2)CC1
InChIInChI=1S/C25H28N4O/c1-16-6-5-7-21(14-16)17(2)26-25-23-15-22(8-9-24(23)27-18(3)28-25)20-10-12-29(13-11-20)19(4)30/h5-10,14-15,17H,11-13H2,1-4H3,(H,26,27,28)/t17-/m0/s1
InChIKeyLQFGHFDTBNPLHY-KRWDZBQOSA-N
MW400.53 g/mol
LogP5.06
Rot. Bonds4

About 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 159424789) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID159424789
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2ccc3nc(C)nc(N[C@@H](C)c4cccc(C)c4)c3c2)CC1
InChIInChI=1S/C25H28N4O/c1-16-6-5-7-21(14-16)17(2)26-25-23-15-22(8-9-24(23)27-18(3)28-25)20-10-12-29(13-11-20)19(4)30/h5-10,14-15,17H,11-13H2,1-4H3,(H,26,27,28)/t17-/m0/s1
InChIKeyLQFGHFDTBNPLHY-KRWDZBQOSA-N
XLogP5.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 159424789) is 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2ccc3nc(C)nc(N[C@@H](C)c4cccc(C)c4)c3c2)CC1.
What is the InChIKey of 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is LQFGHFDTBNPLHY-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H28N4O/c1-16-6-5-7-21(14-16)17(2)26-25-23-15-22(8-9-24(23)27-18(3)28-25)20-10-12-29(13-11-20)19(4)30/h5-10,14-15,17H,11-13H2,1-4H3,(H,26,27,28)/t17-/m0/s1.
What are the key properties of 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 400.53 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 159424789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).