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

C26H31N5O4S — CID 172515632

IUPAC3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1C1(O)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H31N5O4S/c1-16-19(15-27)7-6-8-20(16)17(2)28-25-21-13-22(24(35-4)14-23(21)29-18(3)30-25)26(32)9-11-31(12-10-26)36(5,33)34/h6-8,13-14,17,32H,9-12H2,1-5H3,(H,28,29,30)/t17-/m1/s1
InChIKeyZDTPTQXZTXHMGP-QGZVFWFLSA-N
MW509.63 g/mol
LogP3.54
Rot. Bonds6

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

3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 172515632) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID172515632
Molecular FormulaC26H31N5O4S
Molecular Weight509.63 g/mol
Exact Mass509.21
IUPAC Name3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1C1(O)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C26H31N5O4S/c1-16-19(15-27)7-6-8-20(16)17(2)28-25-21-13-22(24(35-4)14-23(21)29-18(3)30-25)26(32)9-11-31(12-10-26)36(5,33)34/h6-8,13-14,17,32H,9-12H2,1-5H3,(H,28,29,30)/t17-/m1/s1
InChIKeyZDTPTQXZTXHMGP-QGZVFWFLSA-N
XLogP3.54
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(1-acetyl-4-methoxypiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494665
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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515640
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-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 172515622
3-[(1R)-1-[[7-methoxy-2-methyl-6-[4-(morpholine-4-carbonyl)piperidin-1-yl]quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
CID 167494679
N-[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 167166071
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-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
2-[5-[[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-2-methylquinazolin-6-yl]-methylamino]-2-oxo-1H-pyridin-3-yl]-N,N-dimethylacetamide
CID 166541167
6,7-dimethoxy-2-methyl-N-[1-(2-methylindazol-7-yl)ethyl]quinazolin-4-amine
CID 146197421

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (CID 172515632) is 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-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(O)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is ZDTPTQXZTXHMGP-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-16-19(15-27)7-6-8-20(16)17(2)28-25-21-13-22(24(35-4)14-23(21)29-18(3)30-25)26(32)9-11-31(12-10-26)36(5,33)34/h6-8,13-14,17,32H,9-12H2,1-5H3,(H,28,29,30)/t17-/m1/s1.
What are the key properties of 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 509.63 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[6-(4-hydroxy-1-methylsulfonylpiperidin-4-yl)-7-methoxy-2-methylquinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 172515632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).