2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one

C23H17F4N9O — CID 90356818

IUPAC2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one
SMILESNc1nc(N2C[C@@H](F)C[C@H]2c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2cccnc2)c2[nH]cnc2n1
InChIInChI=1S/C23H17F4N9O/c24-11-7-15(35(9-11)20-17-18(31-10-30-17)33-22(28)34-20)19-32-14-5-1-4-13(23(25,26)27)16(14)21(37)36(19)12-3-2-6-29-8-12/h1-6,8,10-11,15H,7,9H2,(H3,28,30,31,33,34)/t11-,15-/m0/s1
InChIKeyLPRXDFDRGBDEBF-NHYWBVRUSA-N
MW511.44 g/mol
LogP3.34
Rot. Bonds3

About 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one

2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one (PubChem CID 90356818) has the molecular formula C23H17F4N9O and a molecular weight of 511.44 g/mol. Its IUPAC name is 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one
PubChem CID90356818
Molecular FormulaC23H17F4N9O
Molecular Weight511.44 g/mol
Exact Mass511.15
IUPAC Name2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one
SMILESNc1nc(N2C[C@@H](F)C[C@H]2c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2cccnc2)c2[nH]cnc2n1
InChIInChI=1S/C23H17F4N9O/c24-11-7-15(35(9-11)20-17-18(31-10-30-17)33-22(28)34-20)19-32-14-5-1-4-13(23(25,26)27)16(14)21(37)36(19)12-3-2-6-29-8-12/h1-6,8,10-11,15H,7,9H2,(H3,28,30,31,33,34)/t11-,15-/m0/s1
InChIKeyLPRXDFDRGBDEBF-NHYWBVRUSA-N
XLogP3.34
TPSA131.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one (CID 90356818) is 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one is Nc1nc(N2C[C@@H](F)C[C@H]2c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2cccnc2)c2[nH]cnc2n1.
What is the InChIKey of 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one?
The InChIKey is LPRXDFDRGBDEBF-NHYWBVRUSA-N. The full InChI is InChI=1S/C23H17F4N9O/c24-11-7-15(35(9-11)20-17-18(31-10-30-17)33-22(28)34-20)19-32-14-5-1-4-13(23(25,26)27)16(14)21(37)36(19)12-3-2-6-29-8-12/h1-6,8,10-11,15H,7,9H2,(H3,28,30,31,33,34)/t11-,15-/m0/s1.
What are the key properties of 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one?
2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one has a molecular weight of 511.44 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-1-(2-amino-7H-purin-6-yl)-4-fluoropyrrolidin-2-yl]-3-pyridin-3-yl-5-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 90356818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).