6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine

C33H40N6 — CID 142333169

About 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine

6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine (PubChem CID 142333169) has the molecular formula C33H40N6 and a molecular weight of 520.73 g/mol. Its IUPAC name is 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine
• PubChem CID: 142333169
• Molecular Formula: C33H40N6
• Molecular Weight: 520.73 g/mol
• Exact Mass: 520.33
• IUPAC Name: 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine
• SMILES: [H]/N=C(\C(=C)Nc1ccc(C(=C)NC2CCCC2)nc1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1C
• InChI: InChI=1S/C33H40N6/c1-23-11-12-27(28-17-26(19-35-20-28)22-39-15-7-4-8-16-39)18-31(23)33(34)25(3)38-30-13-14-32(36-21-30)24(2)37-29-9-5-6-10-29/h11-14,17-21,29,34,37-38H,2-10,15-16,22H2,1H3/b34-33+
• InChIKey: XKOXDAOSMSSRMT-JEIPZWNWSA-N
• XLogP: 6.93
• TPSA: 76.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.73
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine?

The IUPAC name of 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine (CID 142333169) is 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine.

What is the SMILES notation for 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine?

The canonical SMILES for 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine is [H]/N=C(\C(=C)Nc1ccc(C(=C)NC2CCCC2)nc1)c1cc(-c2cncc(CN3CCCCC3)c2)ccc1C.

What is the InChIKey of 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine?

The InChIKey is XKOXDAOSMSSRMT-JEIPZWNWSA-N. The full InChI is InChI=1S/C33H40N6/c1-23-11-12-27(28-17-26(19-35-20-28)22-39-15-7-4-8-16-39)18-31(23)33(34)25(3)38-30-13-14-32(36-21-30)24(2)37-29-9-5-6-10-29/h11-14,17-21,29,34,37-38H,2-10,15-16,22H2,1H3/b34-33+.

What are the key properties of 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine?

6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine has a molecular weight of 520.73 g/mol, XLogP of 6.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 142333169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).