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

C19H16ClFN10O — CID 118575899

IUPAC2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C19H16ClFN10O/c1-2-12(26-16-10(7-22)15(23)28-19(24)29-16)17-27-14-9(5-8(21)6-11(14)20)18(32)31(17)13-3-4-25-30-13/h3-6,12H,2H2,1H3,(H,25,30)(H5,23,24,26,28,29)/t12-/m0/s1
InChIKeyXNJFYQDNLFMUKX-LBPRGKRZSA-N
MW454.86 g/mol
LogP2.29
Rot. Bonds5

About 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

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 (PubChem CID 118575899) has the molecular formula C19H16ClFN10O and a molecular weight of 454.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
PubChem CID118575899
Molecular FormulaC19H16ClFN10O
Molecular Weight454.86 g/mol
Exact Mass454.12
IUPAC Name2,4-diamino-6-[[(1S)-1-[8-chloro-6-fluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]propyl]amino]pyrimidine-5-carbonitrile
SMILESCC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1
InChIInChI=1S/C19H16ClFN10O/c1-2-12(26-16-10(7-22)15(23)28-19(24)29-16)17-27-14-9(5-8(21)6-11(14)20)18(32)31(17)13-3-4-25-30-13/h3-6,12H,2H2,1H3,(H,25,30)(H5,23,24,26,28,29)/t12-/m0/s1
InChIKeyXNJFYQDNLFMUKX-LBPRGKRZSA-N
XLogP2.29
TPSA177.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.86
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1ccn[nH]1.
What is the InChIKey of 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?
The InChIKey is XNJFYQDNLFMUKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16ClFN10O/c1-2-12(26-16-10(7-22)15(23)28-19(24)29-16)17-27-14-9(5-8(21)6-11(14)20)18(32)31(17)13-3-4-25-30-13/h3-6,12H,2H2,1H3,(H,25,30)(H5,23,24,26,28,29)/t12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 454.86 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118575899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).