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

C19H13ClF3N9O — CID 118575791

IUPAC2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C19H13ClF3N9O/c1-7(27-16-10(6-24)14(15(22)23)29-19(25)30-16)17-28-13-9(4-8(21)5-11(13)20)18(33)32(17)12-2-3-26-31-12/h2-5,7,15H,1H3,(H,26,31)(H3,25,27,29,30)/t7-/m0/s1
InChIKeyHSOKCUGGHUTWKY-ZETCQYMHSA-N
MW475.82 g/mol
LogP3.26
Rot. Bonds5

About 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]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]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 118575791) has the molecular formula C19H13ClF3N9O and a molecular weight of 475.82 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]ethyl]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]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
PubChem CID118575791
Molecular FormulaC19H13ClF3N9O
Molecular Weight475.82 g/mol
Exact Mass475.09
IUPAC Name2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C19H13ClF3N9O/c1-7(27-16-10(6-24)14(15(22)23)29-19(25)30-16)17-28-13-9(4-8(21)5-11(13)20)18(33)32(17)12-2-3-26-31-12/h2-5,7,15H,1H3,(H,26,31)(H3,25,27,29,30)/t7-/m0/s1
InChIKeyHSOKCUGGHUTWKY-ZETCQYMHSA-N
XLogP3.26
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.82
LogP ≤ 53.26
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]ethyl]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]ethyl]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]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile (CID 118575791) is 2-amino-4-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]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]ethyl]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]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile is C[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]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is HSOKCUGGHUTWKY-ZETCQYMHSA-N. The full InChI is InChI=1S/C19H13ClF3N9O/c1-7(27-16-10(6-24)14(15(22)23)29-19(25)30-16)17-28-13-9(4-8(21)5-11(13)20)18(33)32(17)12-2-3-26-31-12/h2-5,7,15H,1H3,(H,26,31)(H3,25,27,29,30)/t7-/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]ethyl]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]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 475.82 g/mol, XLogP of 3.26, 5 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]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).