5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile

C31H35N11O3 — CID 138562515

About 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile

5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 138562515) has the molecular formula C31H35N11O3 and a molecular weight of 609.70 g/mol. Its IUPAC name is 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 138562515
• Molecular Formula: C31H35N11O3
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.29
• IUPAC Name: 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile
• SMILES: COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)c5n[nH]c(C)n5)CC4)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C31H35N11O3/c1-20-35-29(39-38-20)31(43)42-10-8-23(9-11-42)45-26-6-4-21(16-22(26)18-32)24-17-28(34-19-33-24)36-27-7-5-25(30(37-27)44-3)41-14-12-40(2)13-15-41/h4-7,16-17,19,23H,8-15H2,1-3H3,(H,35,38,39)(H,33,34,36,37)
• InChIKey: WUESTOUXEOQFJK-UHFFFAOYSA-N
• XLogP: 3.02
• 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	609.70
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile (CID 138562515) is 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile.

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

The canonical SMILES for 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile is COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)c5n[nH]c(C)n5)CC4)c(C#N)c3)ncn2)ccc1N1CCN(C)CC1.

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

The InChIKey is WUESTOUXEOQFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N11O3/c1-20-35-29(39-38-20)31(43)42-10-8-23(9-11-42)45-26-6-4-21(16-22(26)18-32)24-17-28(34-19-33-24)36-27-7-5-25(30(37-27)44-3)41-14-12-40(2)13-15-41/h4-7,16-17,19,23H,8-15H2,1-3H3,(H,35,38,39)(H,33,34,36,37).

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

5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 609.70 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[6-methoxy-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-[1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 138562515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).