(3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

C61H57N13S2 — CID 145248433

About (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine

(3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145248433) has the molecular formula C61H57N13S2 and a molecular weight of 1036.35 g/mol. Its IUPAC name is (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145248433
• Molecular Formula: C61H57N13S2
• Molecular Weight: 1036.35 g/mol
• Exact Mass: 1035.43
• IUPAC Name: (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
• SMILES: C/C(=C\SC(C)C)c1nccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCCC6)c5)cc34)cc12.C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccsc5)nccc4[nH]3)c2c1)NC(=C)c1ccccc1
• InChI: InChI=1S/C32H26N6S.C29H31N7S/c1-4-21(15-25(5-2)35-20(3)22-9-7-6-8-10-22)24-16-27-31(37-38-32(27)34-18-24)29-17-26-28(36-29)11-13-33-30(26)23-12-14-39-19-23;1-18(2)37-17-19(3)27-23-12-26(33-25(23)6-7-31-27)28-24-11-22(15-32-29(24)35-34-28)21-10-20(13-30-14-21)16-36-8-4-5-9-36/h4-19,35-36H,2-3H2,1H3,(H,34,37,38);6-7,10-15,17-18,33H,4-5,8-9,16H2,1-3H3,(H,32,34,35)/b21-4+,25-15+;19-17+
• InChIKey: FZRMUHOUPOQLPN-CIRRUGISSA-N
• XLogP: 14.62
• TPSA: 168.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.35
LogP ≤ 5	14.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine (CID 145248433) is (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is C/C(=C\SC(C)C)c1nccc2[nH]c(-c3[nH]nc4ncc(-c5cncc(CN6CCCC6)c5)cc34)cc12.C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4c(-c5ccsc5)nccc4[nH]3)c2c1)NC(=C)c1ccccc1.

What is the InChIKey of (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is FZRMUHOUPOQLPN-CIRRUGISSA-N. The full InChI is InChI=1S/C32H26N6S.C29H31N7S/c1-4-21(15-25(5-2)35-20(3)22-9-7-6-8-10-22)24-16-27-31(37-38-32(27)34-18-24)29-17-26-28(36-29)11-13-33-30(26)23-12-14-39-19-23;1-18(2)37-17-19(3)27-23-12-26(33-25(23)6-7-31-27)28-24-11-22(15-32-29(24)35-34-28)21-10-20(13-30-14-21)16-36-8-4-5-9-36/h4-19,35-36H,2-3H2,1H3,(H,34,37,38);6-7,10-15,17-18,33H,4-5,8-9,16H2,1-3H3,(H,32,34,35)/b21-4+,25-15+;19-17+.

What are the key properties of (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine?

(3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 1036.35 g/mol, XLogP of 14.62, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-phenylethenyl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine;3-[4-[(E)-1-propan-2-ylsulfanylprop-1-en-2-yl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145248433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).