3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

C25H27N5O2 — CID 172515640

IUPAC3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CC2(COC2)C1
InChIInChI=1S/C25H27N5O2/c1-15-18(10-26)6-5-7-19(15)16(2)27-24-20-8-22(30-11-25(12-30)13-32-14-25)23(31-4)9-21(20)28-17(3)29-24/h5-9,16H,11-14H2,1-4H3,(H,27,28,29)/t16-/m1/s1
InChIKeyPCEKONRYNCQUSC-MRXNPFEDSA-N
MW429.52 g/mol
LogP4.14
Rot. Bonds5

About 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 172515640) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID172515640
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CC2(COC2)C1
InChIInChI=1S/C25H27N5O2/c1-15-18(10-26)6-5-7-19(15)16(2)27-24-20-8-22(30-11-25(12-30)13-32-14-25)23(31-4)9-21(20)28-17(3)29-24/h5-9,16H,11-14H2,1-4H3,(H,27,28,29)/t16-/m1/s1
InChIKeyPCEKONRYNCQUSC-MRXNPFEDSA-N
XLogP4.14
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[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-[[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
methyl 4-[4-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
CID 171521520
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-6-dimethylphosphoryl-7-methoxy-2-methylquinazolin-4-amine
CID 164568872
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile;hydrochloride
CID 168845633
6,7-dimethoxy-2-methyl-N-[1-(1-methylindazol-4-yl)ethyl]quinazolin-4-amine
CID 135338436
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-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 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) is 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1N1CC2(COC2)C1.
What is the InChIKey of 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is PCEKONRYNCQUSC-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-15-18(10-26)6-5-7-19(15)16(2)27-24-20-8-22(30-11-25(12-30)13-32-14-25)23(31-4)9-21(20)28-17(3)29-24/h5-9,16H,11-14H2,1-4H3,(H,27,28,29)/t16-/m1/s1.
What are the key properties of 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 429.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[7-methoxy-2-methyl-6-(2-oxa-6-azaspiro[3.3]heptan-6-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 172515640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).