N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine

C37H43FN4S — CID 145036060

About N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine

N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine (PubChem CID 145036060) has the molecular formula C37H43FN4S and a molecular weight of 594.84 g/mol. Its IUPAC name is N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine
• PubChem CID: 145036060
• Molecular Formula: C37H43FN4S
• Molecular Weight: 594.84 g/mol
• Exact Mass: 594.32
• IUPAC Name: N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine
• SMILES: C=C/C(=C\C(=C/C)c1cc(C(=C)C(=C)Nc2nccc(-c3ccc(C(=C)C)s3)c2C)c(NC)cc1F)CN1CCCCC1
• InChI: InChI=1S/C37H43FN4S/c1-9-28(23-42-18-12-11-13-19-42)20-29(10-2)32-21-31(34(39-8)22-33(32)38)25(5)27(7)41-37-26(6)30(16-17-40-37)36-15-14-35(43-36)24(3)4/h9-10,14-17,20-22,39H,1,3,5,7,11-13,18-19,23H2,2,4,6,8H3,(H,40,41)/b28-20+,29-10+
• InChIKey: QOEKFDUJAZYJSO-FLYZOFRHSA-N
• XLogP: 9.97
• TPSA: 40.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.84
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine?

The IUPAC name of N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine (CID 145036060) is N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine.

What is the SMILES notation for N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine?

The canonical SMILES for N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine is C=C/C(=C\C(=C/C)c1cc(C(=C)C(=C)Nc2nccc(-c3ccc(C(=C)C)s3)c2C)c(NC)cc1F)CN1CCCCC1.

What is the InChIKey of N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine?

The InChIKey is QOEKFDUJAZYJSO-FLYZOFRHSA-N. The full InChI is InChI=1S/C37H43FN4S/c1-9-28(23-42-18-12-11-13-19-42)20-29(10-2)32-21-31(34(39-8)22-33(32)38)25(5)27(7)41-37-26(6)30(16-17-40-37)36-15-14-35(43-36)24(3)4/h9-10,14-17,20-22,39H,1,3,5,7,11-13,18-19,23H2,2,4,6,8H3,(H,40,41)/b28-20+,29-10+.

What are the key properties of N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine?

N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine has a molecular weight of 594.84 g/mol, XLogP of 9.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-fluoro-2-(methylamino)-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]phenyl]buta-1,3-dien-2-yl]-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)pyridin-2-amine is sourced from PubChem (CID 145036060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).