(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone

C29H36N4O2 — CID 158349071

IUPAC(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
SMILESCOC1CN(C(=O)C2CCC(c3ccc4nc(C)nc(N[C@H](C)c5cccc(C)c5)c4c3)CC2)C1
InChIInChI=1S/C29H36N4O2/c1-18-6-5-7-23(14-18)19(2)30-28-26-15-24(12-13-27(26)31-20(3)32-28)21-8-10-22(11-9-21)29(34)33-16-25(17-33)35-4/h5-7,12-15,19,21-22,25H,8-11,16-17H2,1-4H3,(H,30,31,32)/t19-,21?,22?/m1/s1
InChIKeyGSCBOYBRRAKKPR-JSRJAPPDSA-N
MW472.63 g/mol
LogP5.55
Rot. Bonds6

About (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone

(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone (PubChem CID 158349071) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone.

Molecular Properties

Compound Name(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
PubChem CID158349071
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
SMILESCOC1CN(C(=O)C2CCC(c3ccc4nc(C)nc(N[C@H](C)c5cccc(C)c5)c4c3)CC2)C1
InChIInChI=1S/C29H36N4O2/c1-18-6-5-7-23(14-18)19(2)30-28-26-15-24(12-13-27(26)31-20(3)32-28)21-8-10-22(11-9-21)29(34)33-16-25(17-33)35-4/h5-7,12-15,19,21-22,25H,8-11,16-17H2,1-4H3,(H,30,31,32)/t19-,21?,22?/m1/s1
InChIKeyGSCBOYBRRAKKPR-JSRJAPPDSA-N
XLogP5.55
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxamide
CID 155511942
1-[4-[2,7-dimethyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]piperidin-1-yl]-2-methoxyethanone
CID 153283595
1-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159424789
2-[4-[2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]pyrazol-1-yl]acetic acid
CID 153283525
tert-butyl 4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 153283520
N-[(1R)-1-(3-amino-5-methylphenyl)ethyl]-2-methyl-6-(thian-4-yl)quinazolin-4-amine
CID 158439521
4-[tert-butyl(dimethyl)silyl]oxy-1-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexan-1-ol
CID 157431527
3-[2,7-dimethyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]butanoic acid
CID 162052605
N-[1-(3-chlorophenyl)ethyl]-2,6-dimethylquinazolin-4-amine
CID 135336392
5-[7-methoxy-2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-2-carboxamide
CID 155513101
2-methoxy-4-[7-methoxy-2-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]-N,N-dimethylbenzamide
CID 159732742
2-methyl-N-[1-(3-methylphenyl)ethenyl]-6-(thian-4-yl)quinazolin-4-amine
CID 135176801

Frequently Asked Questions

What is the IUPAC name of (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone?
The IUPAC name of (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone (CID 158349071) is (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone.
What is the SMILES notation for (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone?
The canonical SMILES for (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone is COC1CN(C(=O)C2CCC(c3ccc4nc(C)nc(N[C@H](C)c5cccc(C)c5)c4c3)CC2)C1.
What is the InChIKey of (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone?
The InChIKey is GSCBOYBRRAKKPR-JSRJAPPDSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-18-6-5-7-23(14-18)19(2)30-28-26-15-24(12-13-27(26)31-20(3)32-28)21-8-10-22(11-9-21)29(34)33-16-25(17-33)35-4/h5-7,12-15,19,21-22,25H,8-11,16-17H2,1-4H3,(H,30,31,32)/t19-,21?,22?/m1/s1.
What are the key properties of (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone?
(3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone has a molecular weight of 472.63 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyazetidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone is sourced from PubChem (CID 158349071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).