3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

C28H33N5O3 — CID 167494665

IUPAC3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1C1(OC)CCN(C(C)=O)CC1
InChIInChI=1S/C28H33N5O3/c1-17-21(16-29)8-7-9-22(17)18(2)30-27-23-14-24(26(35-5)15-25(23)31-19(3)32-27)28(36-6)10-12-33(13-11-28)20(4)34/h7-9,14-15,18H,10-13H2,1-6H3,(H,30,31,32)/t18-/m1/s1
InChIKeyDJTHAVXSHCPHDH-GOSISDBHSA-N
MW487.60 g/mol
LogP4.78
Rot. Bonds6

About 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 167494665) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID167494665
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1C1(OC)CCN(C(C)=O)CC1
InChIInChI=1S/C28H33N5O3/c1-17-21(16-29)8-7-9-22(17)18(2)30-27-23-14-24(26(35-5)15-25(23)31-19(3)32-27)28(36-6)10-12-33(13-11-28)20(4)34/h7-9,14-15,18H,10-13H2,1-6H3,(H,30,31,32)/t18-/m1/s1
InChIKeyDJTHAVXSHCPHDH-GOSISDBHSA-N
XLogP4.78
TPSA100.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515632
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
methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 171521520
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-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515640
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
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylpyrido[3,4-d]pyrimidin-6-yl]-4-(trideuteriomethoxy)piperidin-1-yl]ethanone
CID 175866639
3-[1-[[3-(1-acetyl-4-hydroxypiperidin-4-yl)-1,7-dimethyl-8-(3-methylbut-1-ynyl)-2-oxo-1,6-naphthyridin-5-yl]amino]ethyl]-2-methylbenzonitrile
CID 175990310
N-[(1R)-1-[3-(1,1-difluoro-2-methoxyethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(4-methoxyoxan-4-yl)-2-methylquinazolin-4-amine
CID 167258883
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 167166071
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (CID 167494665) is 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1C1(OC)CCN(C(C)=O)CC1.
What is the InChIKey of 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is DJTHAVXSHCPHDH-GOSISDBHSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-17-21(16-29)8-7-9-22(17)18(2)30-27-23-14-24(26(35-5)15-25(23)31-19(3)32-27)28(36-6)10-12-33(13-11-28)20(4)34/h7-9,14-15,18H,10-13H2,1-6H3,(H,30,31,32)/t18-/m1/s1.
What are the key properties of 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 487.60 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[6-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 167494665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).