3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide

C27H24ClFN8OS — CID 171454938

About 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-7-fluorospiro[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]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide (PubChem CID 171454938) has the molecular formula C27H24ClFN8OS and a molecular weight of 563.06 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]-7-fluorospiro[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]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide
• PubChem CID: 171454938
• Molecular Formula: C27H24ClFN8OS
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.15
• IUPAC Name: 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide
• SMILES: NC(=O)C#Cc1cc(F)c2c(c1)[C@@H](N)C1(CCN(c3ncc(Sc4ccnc(N)c4Cl)c4nccn34)CC1)C2
• InChI: InChI=1S/C27H24ClFN8OS/c28-22-19(3-6-33-24(22)32)39-20-14-35-26(37-10-7-34-25(20)37)36-8-4-27(5-9-36)13-17-16(23(27)31)11-15(12-18(17)29)1-2-21(30)38/h3,6-7,10-12,14,23H,4-5,8-9,13,31H2,(H2,30,38)(H2,32,33)/t23-/m1/s1
• InChIKey: SQCFVEQTCSVEAT-HSZRJFAPSA-N
• XLogP: 3.33
• TPSA: 141.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	3.33
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]-7-fluorospiro[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]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide (CID 171454938) is 3-[(3S)-3-amino-1'-[8-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-7-fluorospiro[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]-7-fluorospiro[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]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide is NC(=O)C#Cc1cc(F)c2c(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]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide?

The InChIKey is SQCFVEQTCSVEAT-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H24ClFN8OS/c28-22-19(3-6-33-24(22)32)39-20-14-35-26(37-10-7-34-25(20)37)36-8-4-27(5-9-36)13-17-16(23(27)31)11-15(12-18(17)29)1-2-21(30)38/h3,6-7,10-12,14,23H,4-5,8-9,13,31H2,(H2,30,38)(H2,32,33)/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]-7-fluorospiro[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]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide has a molecular weight of 563.06 g/mol, XLogP of 3.33, 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]-7-fluorospiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynamide is sourced from PubChem (CID 171454938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).