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

C25H19F4N7O — CID 78323521

IUPAC2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N2CCC[C@H]2c2nc3ccc(F)c(C(F)(F)F)c3c(=O)n2-c2ccccc2)c1C#N
InChIInChI=1S/C25H19F4N7O/c1-13-15(12-30)21(34-24(31)32-13)35-11-5-8-18(35)22-33-17-10-9-16(26)20(25(27,28)29)19(17)23(37)36(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,18H,5,8,11H2,1H3,(H2,31,32,34)/t18-/m0/s1
InChIKeyTYCPCDJYVIKAFX-SFHVURJKSA-N
MW509.47 g/mol
LogP4.44
Rot. Bonds3

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

2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile (PubChem CID 78323521) has the molecular formula C25H19F4N7O and a molecular weight of 509.47 g/mol. Its IUPAC name is 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
PubChem CID78323521
Molecular FormulaC25H19F4N7O
Molecular Weight509.47 g/mol
Exact Mass509.16
IUPAC Name2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N2CCC[C@H]2c2nc3ccc(F)c(C(F)(F)F)c3c(=O)n2-c2ccccc2)c1C#N
InChIInChI=1S/C25H19F4N7O/c1-13-15(12-30)21(34-24(31)32-13)35-11-5-8-18(35)22-33-17-10-9-16(26)20(25(27,28)29)19(17)23(37)36(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,18H,5,8,11H2,1H3,(H2,31,32,34)/t18-/m0/s1
InChIKeyTYCPCDJYVIKAFX-SFHVURJKSA-N
XLogP4.44
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile (CID 78323521) is 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N2CCC[C@H]2c2nc3ccc(F)c(C(F)(F)F)c3c(=O)n2-c2ccccc2)c1C#N.
What is the InChIKey of 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is TYCPCDJYVIKAFX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H19F4N7O/c1-13-15(12-30)21(34-24(31)32-13)35-11-5-8-18(35)22-33-17-10-9-16(26)20(25(27,28)29)19(17)23(37)36(22)14-6-3-2-4-7-14/h2-4,6-7,9-10,18H,5,8,11H2,1H3,(H2,31,32,34)/t18-/m0/s1.
What are the key properties of 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile has a molecular weight of 509.47 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2S)-2-[6-fluoro-4-oxo-3-phenyl-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 78323521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).