(Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide

C29H37N9O2 — CID 170251561

About (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide

(Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide (PubChem CID 170251561) has the molecular formula C29H37N9O2 and a molecular weight of 543.68 g/mol. Its IUPAC name is (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide
• PubChem CID: 170251561
• Molecular Formula: C29H37N9O2
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.31
• IUPAC Name: (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5(CCNCC5)C4)cc3)nc2n1C(/C=C\C(=O)NC(C)C)=N\C
• InChI: InChI=1S/C29H37N9O2/c1-5-16-37-27(40)23-17-32-28(35-26(23)38(37)24(30-4)10-11-25(39)33-20(2)3)34-21-6-8-22(9-7-21)36-18-29(19-36)12-14-31-15-13-29/h5-11,17,20,31H,1,12-16,18-19H2,2-4H3,(H,33,39)(H,32,34,35)/b11-10-,30-24-
• InChIKey: VXPUPMULSGNRJI-TZISUALHSA-N
• XLogP: 2.67
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	2.67
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-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide?

The IUPAC name of (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide (CID 170251561) is (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide.

What is the SMILES notation for (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide?

The canonical SMILES for (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide is C=CCn1c(=O)c2cnc(Nc3ccc(N4CC5(CCNCC5)C4)cc3)nc2n1C(/C=C\C(=O)NC(C)C)=N\C.

What is the InChIKey of (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide?

The InChIKey is VXPUPMULSGNRJI-TZISUALHSA-N. The full InChI is InChI=1S/C29H37N9O2/c1-5-16-37-27(40)23-17-32-28(35-26(23)38(37)24(30-4)10-11-25(39)33-20(2)3)34-21-6-8-22(9-7-21)36-18-29(19-36)12-14-31-15-13-29/h5-11,17,20,31H,1,12-16,18-19H2,2-4H3,(H,33,39)(H,32,34,35)/b11-10-,30-24-.

What are the key properties of (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide?

(Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide has a molecular weight of 543.68 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[6-[4-(2,7-diazaspiro[3.5]nonan-2-yl)anilino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-methylimino-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 170251561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).