acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine

C29H31FN6S — CID 145037458

About acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine

acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine (PubChem CID 145037458) has the molecular formula C29H31FN6S and a molecular weight of 514.67 g/mol. Its IUPAC name is acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine
• PubChem CID: 145037458
• Molecular Formula: C29H31FN6S
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.23
• IUPAC Name: acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine
• SMILES: C#C.C=C/C(=C\C(=C/C)c1cc(Cc2nc3c(-c4ccc(F)s4)cncc3[nH]2)c(NC)cn1)NC(C)C
• InChI: InChI=1S/C27H29FN6S.C2H2/c1-6-17(10-19(7-2)32-16(3)4)21-11-18(22(29-5)15-31-21)12-26-33-23-14-30-13-20(27(23)34-26)24-8-9-25(28)35-24;1-2/h6-11,13-16,29,32H,2,12H2,1,3-5H3,(H,33,34);1-2H/b17-6+,19-10+
• InChIKey: FDOCWZXFNOUNBX-GGIPANLVSA-N
• XLogP: 6.57
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The IUPAC name of acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine (CID 145037458) is acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine.

What is the SMILES notation for acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The canonical SMILES for acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine is C#C.C=C/C(=C\C(=C/C)c1cc(Cc2nc3c(-c4ccc(F)s4)cncc3[nH]2)c(NC)cn1)NC(C)C.

What is the InChIKey of acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

The InChIKey is FDOCWZXFNOUNBX-GGIPANLVSA-N. The full InChI is InChI=1S/C27H29FN6S.C2H2/c1-6-17(10-19(7-2)32-16(3)4)21-11-18(22(29-5)15-31-21)12-26-33-23-14-30-13-20(27(23)34-26)24-8-9-25(28)35-24;1-2/h6-11,13-16,29,32H,2,12H2,1,3-5H3,(H,33,34);1-2H/b17-6+,19-10+;.

What are the key properties of acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine?

acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine has a molecular weight of 514.67 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[[7-(5-fluorothiophen-2-yl)-3H-imidazo[4,5-c]pyridin-2-yl]methyl]-N-methyl-6-[(2E,4E)-5-(propan-2-ylamino)hepta-2,4,6-trien-3-yl]pyridin-3-amine is sourced from PubChem (CID 145037458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).