(Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one

C32H43N7O2 — CID 163706114

About (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one

(Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one (PubChem CID 163706114) has the molecular formula C32H43N7O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one
• PubChem CID: 163706114
• Molecular Formula: C32H43N7O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.35
• IUPAC Name: (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one
• SMILES: C/C=C\CC(C)C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N(C)c1cccc(C(C)(C)CO)n1
• InChI: InChI=1S/C32H43N7O2/c1-7-8-10-23(2)29(41)26-21-33-31(34-24-13-15-25(16-14-24)39-19-17-37(5)18-20-39)36-30(26)38(6)28-12-9-11-27(35-28)32(3,4)22-40/h7-9,11-16,21,23,40H,10,17-20,22H2,1-6H3,(H,33,34,36)/b8-7-
• InChIKey: KFFQMFZFFQDYPT-FPLPWBNLSA-N
• XLogP: 5.19
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one?

The IUPAC name of (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one (CID 163706114) is (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one.

What is the SMILES notation for (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one?

The canonical SMILES for (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one is C/C=C\CC(C)C(=O)c1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N(C)c1cccc(C(C)(C)CO)n1.

What is the InChIKey of (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one?

The InChIKey is KFFQMFZFFQDYPT-FPLPWBNLSA-N. The full InChI is InChI=1S/C32H43N7O2/c1-7-8-10-23(2)29(41)26-21-33-31(34-24-13-15-25(16-14-24)39-19-17-37(5)18-20-39)36-30(26)38(6)28-12-9-11-27(35-28)32(3,4)22-40/h7-9,11-16,21,23,40H,10,17-20,22H2,1-6H3,(H,33,34,36)/b8-7-.

What are the key properties of (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one?

(Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one has a molecular weight of 557.74 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[4-[[6-(1-hydroxy-2-methylpropan-2-yl)-2-pyridinyl]-methylamino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-2-methylhex-4-en-1-one is sourced from PubChem (CID 163706114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).