3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol

C27H26ClN7OS — CID 171454691

About 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol

3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol (PubChem CID 171454691) has the molecular formula C27H26ClN7OS and a molecular weight of 532.07 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol
• PubChem CID: 171454691
• Molecular Formula: C27H26ClN7OS
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.16
• IUPAC Name: 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol
• SMILES: Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccc(C#CCO)cc3[C@H]4N)n3ccnc23)c1Cl
• InChI: InChI=1S/C27H26ClN7OS/c28-22-20(5-8-31-24(22)30)37-21-16-33-26(35-12-9-32-25(21)35)34-10-6-27(7-11-34)15-18-4-3-17(2-1-13-36)14-19(18)23(27)29/h3-5,8-9,12,14,16,23,36H,6-7,10-11,13,15,29H2,(H2,30,31)/t23-/m1/s1
• InChIKey: NVNPUFJEQVFQNL-HSZRJFAPSA-N
• XLogP: 3.70
• TPSA: 118.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol?

The IUPAC name of 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol (CID 171454691) is 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol.

What is the SMILES notation for 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol?

The canonical SMILES for 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol is Nc1nccc(Sc2cnc(N3CCC4(CC3)Cc3ccc(C#CCO)cc3[C@H]4N)n3ccnc23)c1Cl.

What is the InChIKey of 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol?

The InChIKey is NVNPUFJEQVFQNL-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26ClN7OS/c28-22-20(5-8-31-24(22)30)37-21-16-33-26(35-12-9-32-25(21)35)34-10-6-27(7-11-34)15-18-4-3-17(2-1-13-36)14-19(18)23(27)29/h3-5,8-9,12,14,16,23,36H,6-7,10-11,13,15,29H2,(H2,30,31)/t23-/m1/s1.

What are the key properties of 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol?

3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol has a molecular weight of 532.07 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-yn-1-ol is sourced from PubChem (CID 171454691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).