1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine

C31H33N7S — CID 145246503

About 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine

1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine (PubChem CID 145246503) has the molecular formula C31H33N7S and a molecular weight of 535.72 g/mol. Its IUPAC name is 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine.

Molecular Properties

• Compound Name: 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine
• PubChem CID: 145246503
• Molecular Formula: C31H33N7S
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.25
• IUPAC Name: 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine
• SMILES: C=C/C=C(/c1ccc(C(=C)C)s1)c1cc(-c2n[nH]c3cnc(C(=C/C)/N=C(\C=C)N4CC(N)C4)cc23)[nH]c1C
• InChI: InChI=1S/C31H33N7S/c1-7-10-21(29-12-11-28(39-29)18(4)5)22-13-26(34-19(22)6)31-23-14-25(33-15-27(23)36-37-31)24(8-2)35-30(9-3)38-16-20(32)17-38/h7-15,20,34H,1,3-4,16-17,32H2,2,5-6H3,(H,36,37)/b21-10+,24-8-,35-30+
• InChIKey: OHKBRCATHRPLGQ-VDIYFNQUSA-N
• XLogP: 6.56
• TPSA: 98.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine?

The IUPAC name of 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine (CID 145246503) is 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine.

What is the SMILES notation for 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine?

The canonical SMILES for 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine is C=C/C=C(/c1ccc(C(=C)C)s1)c1cc(-c2n[nH]c3cnc(C(=C/C)/N=C(\C=C)N4CC(N)C4)cc23)[nH]c1C.

What is the InChIKey of 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine?

The InChIKey is OHKBRCATHRPLGQ-VDIYFNQUSA-N. The full InChI is InChI=1S/C31H33N7S/c1-7-10-21(29-12-11-28(39-29)18(4)5)22-13-26(34-19(22)6)31-23-14-25(33-15-27(23)36-37-31)24(8-2)35-30(9-3)38-16-20(32)17-38/h7-15,20,34H,1,3-4,16-17,32H2,2,5-6H3,(H,36,37)/b21-10+,24-8-,35-30+.

What are the key properties of 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine?

1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine has a molecular weight of 535.72 g/mol, XLogP of 6.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[C-ethenyl-N-[(Z)-1-[3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]carbonimidoyl]azetidin-3-amine is sourced from PubChem (CID 145246503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).