1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine

C27H32N10 — CID 145251591

About 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine

1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine (PubChem CID 145251591) has the molecular formula C27H32N10 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
• PubChem CID: 145251591
• Molecular Formula: C27H32N10
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.28
• IUPAC Name: 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
• SMILES: C=C/C=C(\c1cc(-c2n[nH]c3ccc(-c4cncc(N5CC(N)C5)n4)nc23)[nH]c1C)N1CCN(C)CC1
• InChI: InChI=1S/C27H32N10/c1-4-5-24(36-10-8-35(3)9-11-36)19-12-22(30-17(19)2)27-26-21(33-34-27)7-6-20(32-26)23-13-29-14-25(31-23)37-15-18(28)16-37/h4-7,12-14,18,30H,1,8-11,15-16,28H2,2-3H3,(H,33,34)/b24-5+
• InChIKey: AWOOPQZDLZCESU-ZXKDJJQISA-N
• XLogP: 2.64
• TPSA: 118.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine?

The IUPAC name of 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine (CID 145251591) is 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine.

What is the SMILES notation for 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine?

The canonical SMILES for 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine is C=C/C=C(\c1cc(-c2n[nH]c3ccc(-c4cncc(N5CC(N)C5)n4)nc23)[nH]c1C)N1CCN(C)CC1.

What is the InChIKey of 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine?

The InChIKey is AWOOPQZDLZCESU-ZXKDJJQISA-N. The full InChI is InChI=1S/C27H32N10/c1-4-5-24(36-10-8-35(3)9-11-36)19-12-22(30-17(19)2)27-26-21(33-34-27)7-6-20(32-26)23-13-29-14-25(31-23)37-15-18(28)16-37/h4-7,12-14,18,30H,1,8-11,15-16,28H2,2-3H3,(H,33,34)/b24-5+.

What are the key properties of 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine?

1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine has a molecular weight of 496.62 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine is sourced from PubChem (CID 145251591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).