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-ynamide

C27H25ClN8OS — CID 171454612

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-ynamide

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-ynamide (PubChem CID 171454612) has the molecular formula C27H25ClN8OS and a molecular weight of 545.07 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-ynamide.

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-ynamide
• PubChem CID: 171454612
• Molecular Formula: C27H25ClN8OS
• Molecular Weight: 545.07 g/mol
• Exact Mass: 544.16
• 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-ynamide
• SMILES: NC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
• InChI: InChI=1S/C27H25ClN8OS/c28-22-19(5-8-32-24(22)31)38-20-15-34-26(36-12-9-33-25(20)36)35-10-6-27(7-11-35)14-17-3-1-16(2-4-21(29)37)13-18(17)23(27)30/h1,3,5,8-9,12-13,15,23H,6-7,10-11,14,30H2,(H2,29,37)(H2,31,32)/t23-/m1/s1
• InChIKey: CPCZEHYSZDSRMT-HSZRJFAPSA-N
• XLogP: 3.19
• TPSA: 141.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.07
LogP ≤ 5	3.19
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-ynamide?

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-ynamide (CID 171454612) 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-ynamide.

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-ynamide?

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-ynamide is NC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2.

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-ynamide?

The InChIKey is CPCZEHYSZDSRMT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25ClN8OS/c28-22-19(5-8-32-24(22)31)38-20-15-34-26(36-12-9-33-25(20)36)35-10-6-27(7-11-35)14-17-3-1-16(2-4-21(29)37)13-18(17)23(27)30/h1,3,5,8-9,12-13,15,23H,6-7,10-11,14,30H2,(H2,29,37)(H2,31,32)/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-ynamide?

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-ynamide has a molecular weight of 545.07 g/mol, XLogP of 3.19, 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-ynamide is sourced from PubChem (CID 171454612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).