[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone

C25H39N9O — CID 125009366

About [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone

[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone (PubChem CID 125009366) has the molecular formula C25H39N9O and a molecular weight of 481.65 g/mol. Its IUPAC name is [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone
• PubChem CID: 125009366
• Molecular Formula: C25H39N9O
• Molecular Weight: 481.65 g/mol
• Exact Mass: 481.33
• IUPAC Name: [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone
• SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@H]4CCCCN4)CC3)n2)n[nH]1
• InChI: InChI=1S/C25H39N9O/c1-18-15-23(31-30-18)28-22-17-24(33-13-11-32(2)12-14-33)29-21(27-22)16-19-6-9-34(10-7-19)25(35)20-5-3-4-8-26-20/h15,17,19-20,26H,3-14,16H2,1-2H3,(H2,27,28,29,30,31)/t20-/m1/s1
• InChIKey: VBWWGLIQSHLTSV-HXUWFJFHSA-N
• XLogP: 1.93
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.65
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone?

The IUPAC name of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone (CID 125009366) is [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone.

What is the SMILES notation for [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone?

The canonical SMILES for [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(CC3CCN(C(=O)[C@H]4CCCCN4)CC3)n2)n[nH]1.

What is the InChIKey of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone?

The InChIKey is VBWWGLIQSHLTSV-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H39N9O/c1-18-15-23(31-30-18)28-22-17-24(33-13-11-32(2)12-14-33)29-21(27-22)16-19-6-9-34(10-7-19)25(35)20-5-3-4-8-26-20/h15,17,19-20,26H,3-14,16H2,1-2H3,(H2,27,28,29,30,31)/t20-/m1/s1.

What are the key properties of [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone?

[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone has a molecular weight of 481.65 g/mol, XLogP of 1.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]-[(2R)-piperidin-2-yl]methanone is sourced from PubChem (CID 125009366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).