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

C33H42N10O2 — CID 170251790

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

(Z)-4-[6-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide (PubChem CID 170251790) has the molecular formula C33H42N10O2 and a molecular weight of 610.77 g/mol. Its IUPAC name is (Z)-4-[6-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-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-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide
• PubChem CID: 170251790
• Molecular Formula: C33H42N10O2
• Molecular Weight: 610.77 g/mol
• Exact Mass: 610.35
• IUPAC Name: (Z)-4-[6-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-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(Nc3cc(N4CCC(N(C)C)CC4)c4ccn(C5CC5)c4c3)ncc2c(=O)n1CC=C
• InChI: InChI=1S/C33H42N10O2/c1-6-14-42-32(45)26-20-35-33(38-31(26)43(42)29(34)9-10-30(44)36-21(2)3)37-22-18-27(40-15-11-23(12-16-40)39(4)5)25-13-17-41(24-7-8-24)28(25)19-22/h6,9-10,13,17-21,23-24,34H,1,7-8,11-12,14-16H2,2-5H3,(H,36,44)(H,35,37,38)/b10-9-,34-29-
• InChIKey: JUDLKIMRCRQMRJ-NGCGYXDISA-N
• XLogP: 4.25
• TPSA: 129.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.77
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-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-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-1-yl]-4-imino-N-propan-2-ylbut-2-enamide (CID 170251790) is (Z)-4-[6-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-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-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-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-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-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(Nc3cc(N4CCC(N(C)C)CC4)c4ccn(C5CC5)c4c3)ncc2c(=O)n1CC=C.

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

The InChIKey is JUDLKIMRCRQMRJ-NGCGYXDISA-N. The full InChI is InChI=1S/C33H42N10O2/c1-6-14-42-32(45)26-20-35-33(38-31(26)43(42)29(34)9-10-30(44)36-21(2)3)37-22-18-27(40-15-11-23(12-16-40)39(4)5)25-13-17-41(24-7-8-24)28(25)19-22/h6,9-10,13,17-21,23-24,34H,1,7-8,11-12,14-16H2,2-5H3,(H,36,44)(H,35,37,38)/b10-9-,34-29-.

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

(Z)-4-[6-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-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 610.77 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[6-[[1-cyclopropyl-4-[4-(dimethylamino)piperidin-1-yl]indol-6-yl]amino]-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 170251790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).