3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide

C27H29ClN8OS — CID 171454749

About 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide

3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide (PubChem CID 171454749) has the molecular formula C27H29ClN8OS and a molecular weight of 549.10 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide.

Molecular Properties

• Compound Name: 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
• PubChem CID: 171454749
• Molecular Formula: C27H29ClN8OS
• Molecular Weight: 549.10 g/mol
• Exact Mass: 548.19
• IUPAC Name: 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide
• SMILES: CNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3nc(N)c(Sc4ccnc(N)c4Cl)nc3C)CC1)C2
• InChI: InChI=1S/C27H29ClN8OS/c1-15-25(35-24(31)26(34-15)38-19-7-10-33-23(30)21(19)28)36-11-8-27(9-12-36)14-17-5-3-16(4-6-20(37)32-2)13-18(17)22(27)29/h3,5,7,10,13,22H,8-9,11-12,14,29H2,1-2H3,(H2,30,33)(H2,31,35)(H,32,37)/t22-/m1/s1
• InChIKey: LGDJXIYWRSMFSI-JOCHJYFZSA-N
• XLogP: 3.09
• TPSA: 149.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.10
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
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'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

The IUPAC name of 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide (CID 171454749) is 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide.

What is the SMILES notation for 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

The canonical SMILES for 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide is CNC(=O)C#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3nc(N)c(Sc4ccnc(N)c4Cl)nc3C)CC1)C2.

What is the InChIKey of 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

The InChIKey is LGDJXIYWRSMFSI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H29ClN8OS/c1-15-25(35-24(31)26(34-15)38-19-7-10-33-23(30)21(19)28)36-11-8-27(9-12-36)14-17-5-3-16(4-6-20(37)32-2)13-18(17)22(27)29/h3,5,7,10,13,22H,8-9,11-12,14,29H2,1-2H3,(H2,30,33)(H2,31,35)(H,32,37)/t22-/m1/s1.

What are the key properties of 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide?

3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide has a molecular weight of 549.10 g/mol, XLogP of 3.09, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]-3-methylpyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]-N-methylprop-2-ynamide is sourced from PubChem (CID 171454749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).