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

C27H41N9O — CID 162655916

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

1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162655916) has the molecular formula C27H41N9O and a molecular weight of 507.69 g/mol. Its IUPAC name is 1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162655916
• Molecular Formula: C27H41N9O
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.34
• IUPAC Name: 1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(C2CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1
• InChI: InChI=1S/C27H41N9O/c1-5-26(37)36-11-8-21(18-36)20-6-9-35(10-7-20)27-29-23(28-24-16-22(19(2)3)31-32-24)17-25(30-27)34-14-12-33(4)13-15-34/h5,16-17,19-21H,1,6-15,18H2,2-4H3,(H2,28,29,30,31,32)
• InChIKey: JJDXAZAQNPAFAZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 96.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 162655916) is 1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C2CCN(c3nc(Nc4cc(C(C)C)[nH]n4)cc(N4CCN(C)CC4)n3)CC2)C1.

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

The InChIKey is JJDXAZAQNPAFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N9O/c1-5-26(37)36-11-8-21(18-36)20-6-9-35(10-7-20)27-29-23(28-24-16-22(19(2)3)31-32-24)17-25(30-27)34-14-12-33(4)13-15-34/h5,16-17,19-21H,1,6-15,18H2,2-4H3,(H2,28,29,30,31,32).

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

1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 507.69 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-[4-(4-methylpiperazin-1-yl)-6-[(5-propan-2-yl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperidin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162655916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).