(Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide

C30H39N9O2 — CID 170251340

About (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide

(Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide (PubChem CID 170251340) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide
• PubChem CID: 170251340
• Molecular Formula: C30H39N9O2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.32
• IUPAC Name: (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide
• SMILES: [H]/N=C(/C=C\C(=O)NC(C)C)n1c2nc(Nc3ccc(N4CCC(N5CCC5)CC4)c(C)c3)ncc2c(=O)n1CC=C
• InChI: InChI=1S/C30H39N9O2/c1-5-13-38-29(41)24-19-32-30(35-28(24)39(38)26(31)9-10-27(40)33-20(2)3)34-22-7-8-25(21(4)18-22)37-16-11-23(12-17-37)36-14-6-15-36/h5,7-10,18-20,23,31H,1,6,11-17H2,2-4H3,(H,33,40)(H,32,34,35)/b10-9-,31-26-
• InChIKey: NKDKVRDHYMEHJE-ZNOZQYQMSA-N
• XLogP: 3.41
• TPSA: 124.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide?

The IUPAC name of (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide (CID 170251340) is (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide.

What is the SMILES notation for (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide?

The canonical SMILES for (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide is [H]/N=C(/C=C\C(=O)NC(C)C)n1c2nc(Nc3ccc(N4CCC(N5CCC5)CC4)c(C)c3)ncc2c(=O)n1CC=C.

What is the InChIKey of (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide?

The InChIKey is NKDKVRDHYMEHJE-ZNOZQYQMSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-5-13-38-29(41)24-19-32-30(35-28(24)39(38)26(31)9-10-27(40)33-20(2)3)34-22-7-8-25(21(4)18-22)37-16-11-23(12-17-37)36-14-6-15-36/h5,7-10,18-20,23,31H,1,6,11-17H2,2-4H3,(H,33,40)(H,32,34,35)/b10-9-,31-26-.

What are the key properties of (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide?

(Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide has a molecular weight of 557.70 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[6-[4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylanilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 170251340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).