(3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile

C20H16FN7 — CID 66614048

IUPAC(3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile
SMILESCc1cc(Nc2nc([C@@H](CC#N)c3ccc(F)cn3)nc3ccccc23)n[nH]1
InChIInChI=1S/C20H16FN7/c1-12-10-18(28-27-12)25-20-14-4-2-3-5-17(14)24-19(26-20)15(8-9-22)16-7-6-13(21)11-23-16/h2-7,10-11,15H,8H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyZHMKCCHSOZVFJZ-HNNXBMFYSA-N
MW373.40 g/mol
LogP3.98
Rot. Bonds5

About (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile

(3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile (PubChem CID 66614048) has the molecular formula C20H16FN7 and a molecular weight of 373.40 g/mol. Its IUPAC name is (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile.

Molecular Properties

Compound Name(3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile
PubChem CID66614048
Molecular FormulaC20H16FN7
Molecular Weight373.40 g/mol
Exact Mass373.15
IUPAC Name(3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile
SMILESCc1cc(Nc2nc([C@@H](CC#N)c3ccc(F)cn3)nc3ccccc23)n[nH]1
InChIInChI=1S/C20H16FN7/c1-12-10-18(28-27-12)25-20-14-4-2-3-5-17(14)24-19(26-20)15(8-9-22)16-7-6-13(21)11-23-16/h2-7,10-11,15H,8H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
InChIKeyZHMKCCHSOZVFJZ-HNNXBMFYSA-N
XLogP3.98
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile?
The IUPAC name of (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile (CID 66614048) is (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile.
What is the SMILES notation for (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile?
The canonical SMILES for (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile is Cc1cc(Nc2nc([C@@H](CC#N)c3ccc(F)cn3)nc3ccccc23)n[nH]1.
What is the InChIKey of (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile?
The InChIKey is ZHMKCCHSOZVFJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H16FN7/c1-12-10-18(28-27-12)25-20-14-4-2-3-5-17(14)24-19(26-20)15(8-9-22)16-7-6-13(21)11-23-16/h2-7,10-11,15H,8H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1.
What are the key properties of (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile?
(3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile has a molecular weight of 373.40 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile is sourced from PubChem (CID 66614048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).