(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine

C27H30N6 — CID 145247083

About (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine

(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine (PubChem CID 145247083) has the molecular formula C27H30N6 and a molecular weight of 438.58 g/mol. Its IUPAC name is (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• PubChem CID: 145247083
• Molecular Formula: C27H30N6
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.25
• IUPAC Name: (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine
• SMILES: C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4ccncc4[nH]3)c2c1)CNCC1CCCC1
• InChI: InChI=1S/C27H30N6/c1-3-18(14-29-15-19-7-5-6-8-19)11-20(4-2)22-12-23-26(32-33-27(23)30-16-22)24-13-21-9-10-28-17-25(21)31-24/h3-4,9-13,16-17,19,29,31H,1,5-8,14-15H2,2H3,(H,30,32,33)/b18-11+,20-4+
• InChIKey: MCRXTYOSJAWXNM-DRORXVEGSA-N
• XLogP: 5.80
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The IUPAC name of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine (CID 145247083) is (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine.

What is the SMILES notation for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The canonical SMILES for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine is C=C/C(=C\C(=C/C)c1cnc2n[nH]c(-c3cc4ccncc4[nH]3)c2c1)CNCC1CCCC1.

What is the InChIKey of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

The InChIKey is MCRXTYOSJAWXNM-DRORXVEGSA-N. The full InChI is InChI=1S/C27H30N6/c1-3-18(14-29-15-19-7-5-6-8-19)11-20(4-2)22-12-23-26(32-33-27(23)30-16-22)24-13-21-9-10-28-17-25(21)31-24/h3-4,9-13,16-17,19,29,31H,1,5-8,14-15H2,2H3,(H,30,32,33)/b18-11+,20-4+.

What are the key properties of (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine?

(2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine has a molecular weight of 438.58 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-N-(cyclopentylmethyl)-2-ethenyl-4-[3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]hexa-2,4-dien-1-amine is sourced from PubChem (CID 145247083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).