methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate

C28H32N4O3 — CID 171521520

IUPACmethyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc3c(N[C@H](C)c4cccc(C#N)c4C)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C28H32N4O3/c1-16-21(15-29)7-6-8-22(16)17(2)30-27-24-13-23(19-9-11-20(12-10-19)28(33)35-5)26(34-4)14-25(24)31-18(3)32-27/h6-8,13-14,17,19-20H,9-12H2,1-5H3,(H,30,31,32)/t17-,19?,20?/m1/s1
InChIKeyWBYOSTDPARNDFN-QHGAOEGBSA-N
MW472.59 g/mol
LogP5.75
Rot. Bonds6

About methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate

methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate (PubChem CID 171521520) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
PubChem CID171521520
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Namemethyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2cc3c(N[C@H](C)c4cccc(C#N)c4C)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C28H32N4O3/c1-16-21(15-29)7-6-8-22(16)17(2)30-27-24-13-23(19-9-11-20(12-10-19)28(33)35-5)26(34-4)14-25(24)31-18(3)32-27/h6-8,13-14,17,19-20H,9-12H2,1-5H3,(H,30,31,32)/t17-,19?,20?/m1/s1
InChIKeyWBYOSTDPARNDFN-QHGAOEGBSA-N
XLogP5.75
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

3-[(1R)-1-[[6-(9-acetyl-3-azaspiro[5.5]undecan-3-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515635
3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494679
3-[(1R)-1-[[6-(1-acetyl-4-hydroxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515608
3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494665
3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515632
3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515640
7-cyclopropyl-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-methoxy-2-methylquinazolin-4-amine
CID 169087340
3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515622
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 166066167
4-[4-[[(1R)-1-[4-(2-chloro-6-formylphenyl)thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 174211493
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
trans-(1S,4R)-3-hydroxy-4-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]cyclohexane-1-carboxylic acid
CID 135176566

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate (CID 171521520) is methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2cc3c(N[C@H](C)c4cccc(C#N)c4C)nc(C)nc3cc2OC)CC1.
What is the InChIKey of methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate?
The InChIKey is WBYOSTDPARNDFN-QHGAOEGBSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-16-21(15-29)7-6-8-22(16)17(2)30-27-24-13-23(19-9-11-20(12-10-19)28(33)35-5)26(34-4)14-25(24)31-18(3)32-27/h6-8,13-14,17,19-20H,9-12H2,1-5H3,(H,30,31,32)/t17-,19?,20?/m1/s1.
What are the key properties of methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate?
methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 171521520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).