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

C19H14ClF2N9O — CID 118575702

IUPAC2-amino-4-[[(1S)-1-[8-chloro-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)cccc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C19H14ClF2N9O/c1-8(26-16-10(7-23)14(15(21)22)28-19(24)29-16)17-27-13-9(3-2-4-11(13)20)18(32)31(17)12-5-6-25-30-12/h2-6,8,15H,1H3,(H,25,30)(H3,24,26,28,29)/t8-/m0/s1
InChIKeyQXKNFOIUTIUMHO-QMMMGPOBSA-N
MW457.83 g/mol
LogP3.12
Rot. Bonds5

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

2-amino-4-[[(1S)-1-[8-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile (PubChem CID 118575702) has the molecular formula C19H14ClF2N9O and a molecular weight of 457.83 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[8-chloro-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-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
PubChem CID118575702
Molecular FormulaC19H14ClF2N9O
Molecular Weight457.83 g/mol
Exact Mass457.10
IUPAC Name2-amino-4-[[(1S)-1-[8-chloro-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)cccc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C19H14ClF2N9O/c1-8(26-16-10(7-23)14(15(21)22)28-19(24)29-16)17-27-13-9(3-2-4-11(13)20)18(32)31(17)12-5-6-25-30-12/h2-6,8,15H,1H3,(H,25,30)(H3,24,26,28,29)/t8-/m0/s1
InChIKeyQXKNFOIUTIUMHO-QMMMGPOBSA-N
XLogP3.12
TPSA151.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.83
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-amino-4-[[(1S)-1-[5-chloro-8-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile
CID 118575420
2-amino-4-(difluoromethyl)-6-[1-[5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575768
2,4-diamino-6-[1-[8-chloro-5-(difluoromethyl)-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575491
2-[1-[[2-amino-5-chloro-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118576071
2-[1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(difluoromethyl)-3-(1H-pyrazol-5-yl)quinazolin-4-one
CID 118575674
2,4-diamino-6-[1-[8-chloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90234971
3-[2-[1-[[2-amino-5-cyano-6-(difluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-6-fluoro-4-oxoquinazolin-3-yl]benzamide
CID 118571929
2,4-diamino-6-[1-[6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 118575605
4-amino-6-[[(1S)-1-[5-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 118575555
2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
CID 118575899
2-[1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-(1H-pyrazol-5-yl)quinazoline-8-carbonitrile
CID 118576316
2,4-diamino-6-[[cyclopropyl-[4-oxo-3-(1H-pyrazol-5-yl)-8-(trifluoromethyl)quinazolin-2-yl]methyl]amino]pyrimidine-5-carbonitrile
CID 118575462

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[8-chloro-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-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile (CID 118575702) is 2-amino-4-[[(1S)-1-[8-chloro-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-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-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)cccc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[8-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
The InChIKey is QXKNFOIUTIUMHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C19H14ClF2N9O/c1-8(26-16-10(7-23)14(15(21)22)28-19(24)29-16)17-27-13-9(3-2-4-11(13)20)18(32)31(17)12-5-6-25-30-12/h2-6,8,15H,1H3,(H,25,30)(H3,24,26,28,29)/t8-/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[8-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[8-chloro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile has a molecular weight of 457.83 g/mol, XLogP of 3.12, 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-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethyl]amino]-6-(difluoromethyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 118575702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).