N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine

C28H36N4 — CID 145087056

About N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine

N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine (PubChem CID 145087056) has the molecular formula C28H36N4 and a molecular weight of 428.62 g/mol. Its IUPAC name is N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
• PubChem CID: 145087056
• Molecular Formula: C28H36N4
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.29
• IUPAC Name: N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine
• SMILES: C=C/C(=C\N(C)C)c1cccc(-c2nc(NC3CCCC3)c(C(=C/C)/C=N/C)cc2C)c1
• InChI: InChI=1S/C28H36N4/c1-7-21(18-29-4)26-16-20(3)27(31-28(26)30-25-14-9-10-15-25)24-13-11-12-23(17-24)22(8-2)19-32(5)6/h7-8,11-13,16-19,25H,2,9-10,14-15H2,1,3-6H3,(H,30,31)/b21-7+,22-19+,29-18+
• InChIKey: PBWAOQYWLIWALY-VKNRHYNYSA-N
• XLogP: 6.60
• TPSA: 40.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?

The IUPAC name of N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine (CID 145087056) is N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine.

What is the SMILES notation for N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?

The canonical SMILES for N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine is C=C/C(=C\N(C)C)c1cccc(-c2nc(NC3CCCC3)c(C(=C/C)/C=N/C)cc2C)c1.

What is the InChIKey of N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?

The InChIKey is PBWAOQYWLIWALY-VKNRHYNYSA-N. The full InChI is InChI=1S/C28H36N4/c1-7-21(18-29-4)26-16-20(3)27(31-28(26)30-25-14-9-10-15-25)24-13-11-12-23(17-24)22(8-2)19-32(5)6/h7-8,11-13,16-19,25H,2,9-10,14-15H2,1,3-6H3,(H,30,31)/b21-7+,22-19+,29-18+.

What are the key properties of N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine?

N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine has a molecular weight of 428.62 g/mol, XLogP of 6.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-6-[3-[(1E)-1-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-5-methyl-3-[(Z)-1-methyliminobut-2-en-2-yl]pyridin-2-amine is sourced from PubChem (CID 145087056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).