1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one

C29H38N8O — CID 162655873

About 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 162655873) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 162655873
• Molecular Formula: C29H38N8O
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.32
• IUPAC Name: 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2ccc(-c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)CC1
• InChI: InChI=1S/C29H38N8O/c1-5-28(38)37-12-10-22(11-13-37)21-6-8-23(9-7-21)29-31-25(30-26-18-24(20(2)3)33-34-26)19-27(32-29)36-16-14-35(4)15-17-36/h5-9,18-20,22H,1,10-17H2,2-4H3,(H2,30,31,32,33,34)
• InChIKey: VWJDYHIBQQWFTB-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one (CID 162655873) is 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2ccc(-c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is VWJDYHIBQQWFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-5-28(38)37-12-10-22(11-13-37)21-6-8-23(9-7-21)29-31-25(30-26-18-24(20(2)3)33-34-26)19-27(32-29)36-16-14-35(4)15-17-36/h5-9,18-20,22H,1,10-17H2,2-4H3,(H2,30,31,32,33,34).

What are the key properties of 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 514.68 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]phenyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162655873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).