(1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C31H31N7O — CID 171454651

About (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 171454651) has the molecular formula C31H31N7O and a molecular weight of 517.64 g/mol. Its IUPAC name is (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

• Compound Name: (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• PubChem CID: 171454651
• Molecular Formula: C31H31N7O
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.26
• IUPAC Name: (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
• SMILES: COCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(-c4cn(C)c5ncccc45)c4nccn34)CC1)C2
• InChI: InChI=1S/C31H31N7O/c1-36-20-26(23-6-3-11-33-28(23)36)25-19-35-30(38-15-12-34-29(25)38)37-13-9-31(10-14-37)18-22-8-7-21(5-4-16-39-2)17-24(22)27(31)32/h3,6-8,11-12,15,17,19-20,27H,9-10,13-14,16,18,32H2,1-2H3/t27-/m1/s1
• InChIKey: IXZVKRDTZAQTND-HHHXNRCGSA-N
• XLogP: 4.12
• TPSA: 86.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The IUPAC name of (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 171454651) is (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

What is the SMILES notation for (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The canonical SMILES for (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is COCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(-c4cn(C)c5ncccc45)c4nccn34)CC1)C2.

What is the InChIKey of (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

The InChIKey is IXZVKRDTZAQTND-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H31N7O/c1-36-20-26(23-6-3-11-33-28(23)36)25-19-35-30(38-15-12-34-29(25)38)37-13-9-31(10-14-37)18-22-8-7-21(5-4-16-39-2)17-24(22)27(31)32/h3,6-8,11-12,15,17,19-20,27H,9-10,13-14,16,18,32H2,1-2H3/t27-/m1/s1.

What are the key properties of (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?

(1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 517.64 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6-(3-methoxyprop-1-ynyl)-1'-[8-(1-methylpyrrolo[2,3-b]pyridin-3-yl)imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 171454651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).