5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine

C39H46FN7 — CID 145250326

About 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine

5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine (PubChem CID 145250326) has the molecular formula C39H46FN7 and a molecular weight of 631.84 g/mol. Its IUPAC name is 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine
• PubChem CID: 145250326
• Molecular Formula: C39H46FN7
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.38
• IUPAC Name: 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine
• SMILES: C=C/C=C(/c1cc(F)cc(C(C)CCN(C)C)c1)c1cc(-c2[nH]nc3ncc(-c4cncc(N/C(=C\C)CC(C)C)c4)cc23)[nH]c1C
• InChI: InChI=1S/C39H46FN7/c1-9-11-34(28-15-27(16-31(40)17-28)25(5)12-13-47(7)8)35-20-37(43-26(35)6)38-36-19-30(22-42-39(36)46-45-38)29-18-33(23-41-21-29)44-32(10-2)14-24(3)4/h9-11,15-25,43-44H,1,12-14H2,2-8H3,(H,42,45,46)/b32-10-,34-11-
• InChIKey: IXWJWMNDXYCYST-SXLAATGLSA-N
• XLogP: 9.50
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	9.50
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 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine?

The IUPAC name of 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine (CID 145250326) is 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine?

The canonical SMILES for 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine is C=C/C=C(/c1cc(F)cc(C(C)CCN(C)C)c1)c1cc(-c2[nH]nc3ncc(-c4cncc(N/C(=C\C)CC(C)C)c4)cc23)[nH]c1C.

What is the InChIKey of 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine?

The InChIKey is IXWJWMNDXYCYST-SXLAATGLSA-N. The full InChI is InChI=1S/C39H46FN7/c1-9-11-34(28-15-27(16-31(40)17-28)25(5)12-13-47(7)8)35-20-37(43-26(35)6)38-36-19-30(22-42-39(36)46-45-38)29-18-33(23-41-21-29)44-32(10-2)14-24(3)4/h9-11,15-25,43-44H,1,12-14H2,2-8H3,(H,42,45,46)/b32-10-,34-11-.

What are the key properties of 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine?

5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine has a molecular weight of 631.84 g/mol, XLogP of 9.50, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[(1Z)-1-[3-[4-(dimethylamino)butan-2-yl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N-[(Z)-5-methylhex-2-en-3-yl]pyridin-3-amine is sourced from PubChem (CID 145250326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).