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

C24H18F3N7O2 — CID 90356450

IUPAC4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1C[C@@H](O)C[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H18F3N7O2/c25-24(26,27)16-7-4-8-17-19(16)23(36)34(13-5-2-1-3-6-13)22(32-17)18-9-14(35)11-33(18)21-15(10-28)20(29)30-12-31-21/h1-8,12,14,18,35H,9,11H2,(H2,29,30,31)/t14-,18-/m0/s1
InChIKeyGSXBLXSEXJCLPU-KSSFIOAISA-N
MW493.45 g/mol
LogP2.96
Rot. Bonds3

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

4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 90356450) has the molecular formula C24H18F3N7O2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID90356450
Molecular FormulaC24H18F3N7O2
Molecular Weight493.45 g/mol
Exact Mass493.15
IUPAC Name4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile
SMILESN#Cc1c(N)ncnc1N1C[C@@H](O)C[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H18F3N7O2/c25-24(26,27)16-7-4-8-17-19(16)23(36)34(13-5-2-1-3-6-13)22(32-17)18-9-14(35)11-33(18)21-15(10-28)20(29)30-12-31-21/h1-8,12,14,18,35H,9,11H2,(H2,29,30,31)/t14-,18-/m0/s1
InChIKeyGSXBLXSEXJCLPU-KSSFIOAISA-N
XLogP2.96
TPSA133.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile (CID 90356450) is 4-amino-6-[(2S,4S)-4-hydroxy-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,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is N#Cc1c(N)ncnc1N1C[C@@H](O)C[C@H]1c1nc2cccc(C(F)(F)F)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is GSXBLXSEXJCLPU-KSSFIOAISA-N. The full InChI is InChI=1S/C24H18F3N7O2/c25-24(26,27)16-7-4-8-17-19(16)23(36)34(13-5-2-1-3-6-13)22(32-17)18-9-14(35)11-33(18)21-15(10-28)20(29)30-12-31-21/h1-8,12,14,18,35H,9,11H2,(H2,29,30,31)/t14-,18-/m0/s1.
What are the key properties of 4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile?
4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 493.45 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2S,4S)-4-hydroxy-2-[4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90356450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).