acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine

C29H28FN7S — CID 145034036

About acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine

acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine (PubChem CID 145034036) has the molecular formula C29H28FN7S and a molecular weight of 525.66 g/mol. Its IUPAC name is acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine.

Molecular Properties

• Compound Name: acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine
• PubChem CID: 145034036
• Molecular Formula: C29H28FN7S
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.21
• IUPAC Name: acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine
• SMILES: C#C.C=C(C)c1ccc(-c2nccc3[nH]c(Cc4c(N)cnc(-c5cncc(CN(C)C)c5)c4F)nc23)s1
• InChI: InChI=1S/C27H26FN7S.C2H2/c1-15(2)21-5-6-22(36-21)27-26-20(7-8-31-27)33-23(34-26)10-18-19(29)13-32-25(24(18)28)17-9-16(11-30-12-17)14-35(3)4;1-2/h5-9,11-13H,1,10,14,29H2,2-4H3,(H,33,34);1-2H
• InChIKey: ACZCFMVRSRDULA-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine?

The IUPAC name of acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine (CID 145034036) is acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine.

What is the SMILES notation for acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine?

The canonical SMILES for acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine is C#C.C=C(C)c1ccc(-c2nccc3[nH]c(Cc4c(N)cnc(-c5cncc(CN(C)C)c5)c4F)nc23)s1.

What is the InChIKey of acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine?

The InChIKey is ACZCFMVRSRDULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7S.C2H2/c1-15(2)21-5-6-22(36-21)27-26-20(7-8-31-27)33-23(34-26)10-18-19(29)13-32-25(24(18)28)17-9-16(11-30-12-17)14-35(3)4;1-2/h5-9,11-13H,1,10,14,29H2,2-4H3,(H,33,34);1-2H.

What are the key properties of acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine?

acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine has a molecular weight of 525.66 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;6-[5-[(dimethylamino)methyl]-3-pyridinyl]-5-fluoro-4-[[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]methyl]pyridin-3-amine is sourced from PubChem (CID 145034036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).