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

C25H19F4N7O — CID 78323841

IUPAC2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2cccc(F)c2)c1C#N
InChIInChI=1S/C25H19F4N7O/c1-13-16(12-30)21(34-24(31)32-13)35-10-4-9-19(35)22-33-18-8-3-7-17(25(27,28)29)20(18)23(37)36(22)15-6-2-5-14(26)11-15/h2-3,5-8,11,19H,4,9-10H2,1H3,(H2,31,32,34)/t19-/m0/s1
InChIKeyWMLCMTPTSCJHLE-IBGZPJMESA-N
MW509.47 g/mol
LogP4.44
Rot. Bonds3

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

2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile (PubChem CID 78323841) has the molecular formula C25H19F4N7O and a molecular weight of 509.47 g/mol. Its IUPAC name is 2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
PubChem CID78323841
Molecular FormulaC25H19F4N7O
Molecular Weight509.47 g/mol
Exact Mass509.16
IUPAC Name2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile
SMILESCc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2cccc(F)c2)c1C#N
InChIInChI=1S/C25H19F4N7O/c1-13-16(12-30)21(34-24(31)32-13)35-10-4-9-19(35)22-33-18-8-3-7-17(25(27,28)29)20(18)23(37)36(22)15-6-2-5-14(26)11-15/h2-3,5-8,11,19H,4,9-10H2,1H3,(H2,31,32,34)/t19-/m0/s1
InChIKeyWMLCMTPTSCJHLE-IBGZPJMESA-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-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile (CID 78323841) is 2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile is Cc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C(F)(F)F)c3c(=O)n2-c2cccc(F)c2)c1C#N.
What is the InChIKey of 2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
The InChIKey is WMLCMTPTSCJHLE-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19F4N7O/c1-13-16(12-30)21(34-24(31)32-13)35-10-4-9-19(35)22-33-18-8-3-7-17(25(27,28)29)20(18)23(37)36(22)15-6-2-5-14(26)11-15/h2-3,5-8,11,19H,4,9-10H2,1H3,(H2,31,32,34)/t19-/m0/s1.
What are the key properties of 2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile?
2-amino-4-[(2S)-2-[3-(3-fluorophenyl)-4-oxo-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-[3-(3-fluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]pyrrolidin-1-yl]-6-methylpyrimidine-5-carbonitrile is sourced from PubChem (CID 78323841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).