3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde

C32H33N5O — CID 177154649

About 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde

3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde (PubChem CID 177154649) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde
• PubChem CID: 177154649
• Molecular Formula: C32H33N5O
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.27
• IUPAC Name: 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde
• SMILES: C#Cc1cccc(C=O)c1-n1c(C(CC)NC)nc2ccc(-c3cnc(C4(C)CC5(CCC5)C4)nc3)cc21
• InChI: InChI=1S/C32H33N5O/c1-5-21-9-7-10-23(18-38)28(21)37-27-15-22(11-12-26(27)36-29(37)25(6-2)33-4)24-16-34-30(35-17-24)31(3)19-32(20-31)13-8-14-32/h1,7,9-12,15-18,25,33H,6,8,13-14,19-20H2,2-4H3
• InChIKey: RGUQUIMFBOTFTP-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde?

The IUPAC name of 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde (CID 177154649) is 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde.

What is the SMILES notation for 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde?

The canonical SMILES for 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde is C#Cc1cccc(C=O)c1-n1c(C(CC)NC)nc2ccc(-c3cnc(C4(C)CC5(CCC5)C4)nc3)cc21.

What is the InChIKey of 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde?

The InChIKey is RGUQUIMFBOTFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c1-5-21-9-7-10-23(18-38)28(21)37-27-15-22(11-12-26(27)36-29(37)25(6-2)33-4)24-16-34-30(35-17-24)31(3)19-32(20-31)13-8-14-32/h1,7,9-12,15-18,25,33H,6,8,13-14,19-20H2,2-4H3.

What are the key properties of 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde?

3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde has a molecular weight of 503.65 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde is sourced from PubChem (CID 177154649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).