2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

C30H32FN11O3 — CID 138562423

About 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile

2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (PubChem CID 138562423) has the molecular formula C30H32FN11O3 and a molecular weight of 613.66 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• PubChem CID: 138562423
• Molecular Formula: C30H32FN11O3
• Molecular Weight: 613.66 g/mol
• Exact Mass: 613.27
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)c5cn[nH]n5)C[C@H]4F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C30H32FN11O3/c1-40-9-11-41(12-10-40)24-4-6-27(37-29(24)44-2)36-28-14-22(33-18-34-28)19-3-5-25(20(13-19)15-32)45-26-7-8-42(17-21(26)31)30(43)23-16-35-39-38-23/h3-6,13-14,16,18,21,26H,7-12,17H2,1-2H3,(H,35,38,39)(H,33,34,36,37)/t21-,26+/m1/s1
• InChIKey: NQZJXTXZKSIXMC-RLWLMLJZSA-N
• XLogP: 2.66
• TPSA: 161.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.66
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile (CID 138562423) is 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is COc1nc(Nc2cc(-c3ccc(O[C@H]4CCN(C(=O)c5cn[nH]n5)C[C@H]4F)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

The InChIKey is NQZJXTXZKSIXMC-RLWLMLJZSA-N. The full InChI is InChI=1S/C30H32FN11O3/c1-40-9-11-41(12-10-40)24-4-6-27(37-29(24)44-2)36-28-14-22(33-18-34-28)19-3-5-25(20(13-19)15-32)45-26-7-8-42(17-21(26)31)30(43)23-16-35-39-38-23/h3-6,13-14,16,18,21,26H,7-12,17H2,1-2H3,(H,35,38,39)(H,33,34,36,37)/t21-,26+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile?

2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile has a molecular weight of 613.66 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2H-triazole-4-carbonyl)piperidin-4-yl]oxy-5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 138562423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).