N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine

C32H34FN5S — CID 145036386

About N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine

N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine (PubChem CID 145036386) has the molecular formula C32H34FN5S and a molecular weight of 539.72 g/mol. Its IUPAC name is N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine
• PubChem CID: 145036386
• Molecular Formula: C32H34FN5S
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine
• SMILES: C=C(Nc1nccc(-c2cccs2)c1C)C(=C)c1c(N)ccc(-c2cncc(CNCC3CCCC3)c2)c1F
• InChI: InChI=1S/C32H34FN5S/c1-20(22(3)38-32-21(2)26(12-13-37-32)29-9-6-14-39-29)30-28(34)11-10-27(31(30)33)25-15-24(18-36-19-25)17-35-16-23-7-4-5-8-23/h6,9-15,18-19,23,35H,1,3-5,7-8,16-17,34H2,2H3,(H,37,38)
• InChIKey: KEYBYTGCMMKYSJ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 75.86 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	539.72
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine?

The IUPAC name of N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine (CID 145036386) is N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine.

What is the SMILES notation for N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine?

The canonical SMILES for N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine is C=C(Nc1nccc(-c2cccs2)c1C)C(=C)c1c(N)ccc(-c2cncc(CNCC3CCCC3)c2)c1F.

What is the InChIKey of N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine?

The InChIKey is KEYBYTGCMMKYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5S/c1-20(22(3)38-32-21(2)26(12-13-37-32)29-9-6-14-39-29)30-28(34)11-10-27(31(30)33)25-15-24(18-36-19-25)17-35-16-23-7-4-5-8-23/h6,9-15,18-19,23,35H,1,3-5,7-8,16-17,34H2,2H3,(H,37,38).

What are the key properties of N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine?

N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine has a molecular weight of 539.72 g/mol, XLogP of 7.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-3-[5-[(cyclopentylmethylamino)methyl]-3-pyridinyl]-2-fluorophenyl]buta-1,3-dien-2-yl]-3-methyl-4-thiophen-2-ylpyridin-2-amine is sourced from PubChem (CID 145036386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).