2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile

C20H15ClF3N9O — CID 118576060

IUPAC2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C20H15ClF3N9O/c1-2-12(28-17-10(7-25)15(16(23)24)30-20(26)31-17)18-29-14-9(5-8(22)6-11(14)21)19(34)33(18)13-3-4-27-32-13/h3-6,12,16H,2H2,1H3,(H,27,32)(H3,26,28,30,31)/t12-/m0/s1
InChIKeyHNXGYPNVQSZZHT-LBPRGKRZSA-N
MW489.85 g/mol
LogP3.65
Rot. Bonds6

About 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 118576060) has the molecular formula C20H15ClF3N9O and a molecular weight of 489.85 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
PubChem CID118576060
Molecular FormulaC20H15ClF3N9O
Molecular Weight489.85 g/mol
Exact Mass489.10
IUPAC Name2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C20H15ClF3N9O/c1-2-12(28-17-10(7-25)15(16(23)24)30-20(26)31-17)18-29-14-9(5-8(22)6-11(14)21)19(34)33(18)13-3-4-27-32-13/h3-6,12,16H,2H2,1H3,(H,27,32)(H3,26,28,30,31)/t12-/m0/s1
InChIKeyHNXGYPNVQSZZHT-LBPRGKRZSA-N
XLogP3.65
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.85
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile (CID 118576060) is 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile is CC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is HNXGYPNVQSZZHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H15ClF3N9O/c1-2-12(28-17-10(7-25)15(16(23)24)30-20(26)31-17)18-29-14-9(5-8(22)6-11(14)21)19(34)33(18)13-3-4-27-32-13/h3-6,12,16H,2H2,1H3,(H,27,32)(H3,26,28,30,31)/t12-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 489.85 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 118576060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).