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

C20H16FN7 — CID 66614048

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 CID: 66614048
• Molecular Formula: C20H16FN7
• Molecular Weight: 373.40 g/mol
• Exact Mass: 373.15
• IUPAC Name: (3S)-3-(5-fluoro-2-pyridinyl)-3-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]propanenitrile
• SMILES: Cc1cc(Nc2nc([C@@H](CC#N)c3ccc(F)cn3)nc3ccccc23)n[nH]1
• InChI: 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
• InChIKey: ZHMKCCHSOZVFJZ-HNNXBMFYSA-N
• XLogP: 3.98
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.40
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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).