4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

C24H18F3N7O — CID 78322567

IUPAC4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H18F3N7O/c25-24(26,27)16-8-4-9-17-19(16)23(35)34(14-6-2-1-3-7-14)22(32-17)18-10-5-11-33(18)21-15(12-28)20(29)30-13-31-21/h1-4,6-9,13,18H,5,10-11H2,(H2,29,30,31)/t18-/m0/s1
InChIKeyKZIZZCKBPCTRHP-SFHVURJKSA-N
MW477.45 g/mol
LogP3.99
Rot. Bonds3

About 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile

4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 78322567) has the molecular formula C24H18F3N7O and a molecular weight of 477.45 g/mol. Its IUPAC name is 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID78322567
Molecular FormulaC24H18F3N7O
Molecular Weight477.45 g/mol
Exact Mass477.15
IUPAC Name4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H18F3N7O/c25-24(26,27)16-8-4-9-17-19(16)23(35)34(14-6-2-1-3-7-14)22(32-17)18-10-5-11-33(18)21-15(12-28)20(29)30-13-31-21/h1-4,6-9,13,18H,5,10-11H2,(H2,29,30,31)/t18-/m0/s1
InChIKeyKZIZZCKBPCTRHP-SFHVURJKSA-N
XLogP3.99
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

IC 87114
CID 9908783
2-[4-[(4-Ethyl-1-piperazinyl)methyl]-3-(trifluoromethyl)anilino]-5,11-dimethyl-6-pyrimido[4,5-b][1,4]benzodiazepinone
CID 57340671
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 24
CID 57340672
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 25
CID 57340673
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285656
6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506065
4-[2-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]-N-hydroxybenzamide
CID 142506102
6-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506192
3-(3,5-difluorophenyl)-5-methyl-2-[1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 11590436
2-[1-(6-Aminopurin-9-yl)ethyl]-5-methyl-3-phenylquinazolin-4-one
CID 24968746
4-amino-6-[1-(6-fluoro-4-oxo-3-phenyl-1H-quinolin-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 59634638
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285657

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 78322567) is 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is KZIZZCKBPCTRHP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H18F3N7O/c25-24(26,27)16-8-4-9-17-19(16)23(35)34(14-6-2-1-3-7-14)22(32-17)18-10-5-11-33(18)21-15(12-28)20(29)30-13-31-21/h1-4,6-9,13,18H,5,10-11H2,(H2,29,30,31)/t18-/m0/s1.
What are the key properties of 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 477.45 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2S)-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 78322567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).