(2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine

C39H48FN7 — CID 145038289

About (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine

(2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine (PubChem CID 145038289) has the molecular formula C39H48FN7 and a molecular weight of 633.86 g/mol. Its IUPAC name is (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine
• PubChem CID: 145038289
• Molecular Formula: C39H48FN7
• Molecular Weight: 633.86 g/mol
• Exact Mass: 633.40
• IUPAC Name: (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine
• SMILES: C=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2[nH]nc3ncc(C(/C=C(\C=C)CNCC4CCCC4)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C39H48FN7/c1-7-13-34(31-19-29(20-33(40)21-31)16-12-17-47(5)6)36-26(4)43-39(44-36)37-35-22-32(25-42-38(35)46-45-37)30(9-3)18-27(8-2)23-41-24-28-14-10-11-15-28/h7-9,13,18-22,25,28,41H,1-2,10-12,14-17,23-24H2,3-6H3,(H,43,44)(H,42,45,46)/b27-18+,30-9+,34-13-
• InChIKey: KVSZPTXVJREKJY-NMNXCLEISA-N
• XLogP: 8.20
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine (CID 145038289) is (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine is C=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2[nH]nc3ncc(C(/C=C(\C=C)CNCC4CCCC4)=C/C)cc23)[nH]c1C.

What is the InChIKey of (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine?

The InChIKey is KVSZPTXVJREKJY-NMNXCLEISA-N. The full InChI is InChI=1S/C39H48FN7/c1-7-13-34(31-19-29(20-33(40)21-31)16-12-17-47(5)6)36-26(4)43-39(44-36)37-35-22-32(25-42-38(35)46-45-37)30(9-3)18-27(8-2)23-41-24-28-14-10-11-15-28/h7-9,13,18-22,25,28,41H,1-2,10-12,14-17,23-24H2,3-6H3,(H,43,44)(H,42,45,46)/b27-18+,30-9+,34-13-.

What are the key properties of (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine?

(2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine has a molecular weight of 633.86 g/mol, XLogP of 8.20, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine is sourced from PubChem (CID 145038289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).