3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea

C26H28ClN9OS — CID 170431359

About 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea

3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea (PubChem CID 170431359) has the molecular formula C26H28ClN9OS and a molecular weight of 550.09 g/mol. Its IUPAC name is 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea.

Molecular Properties

• Compound Name: 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea
• PubChem CID: 170431359
• Molecular Formula: C26H28ClN9OS
• Molecular Weight: 550.09 g/mol
• Exact Mass: 549.18
• IUPAC Name: 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea
• SMILES: NC(=O)NCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2
• InChI: InChI=1S/C26H28ClN9OS/c27-20-18(5-9-32-22(20)29)38-24-23(30)35-19(14-34-24)36-10-6-26(7-11-36)13-16-4-3-15(12-17(16)21(26)28)2-1-8-33-25(31)37/h3-5,9,12,14,21H,6-8,10-11,13,28H2,(H2,29,32)(H2,30,35)(H3,31,33,37)/t21-/m1/s1
• InChIKey: APTKJMKYQQSLIZ-OAQYLSRUSA-N
• XLogP: 2.70
• TPSA: 175.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.09
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
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]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea?

The IUPAC name of 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea (CID 170431359) is 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea.

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

The canonical SMILES for 3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea is NC(=O)NCC#Cc1ccc2c(c1)[C@@H](N)C1(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC1)C2.

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

The InChIKey is APTKJMKYQQSLIZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28ClN9OS/c27-20-18(5-9-32-22(20)29)38-24-23(30)35-19(14-34-24)36-10-6-26(7-11-36)13-16-4-3-15(12-17(16)21(26)28)2-1-8-33-25(31)37/h3-5,9,12,14,21H,6-8,10-11,13,28H2,(H2,29,32)(H2,30,35)(H3,31,33,37)/t21-/m1/s1.

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

3-[(3S)-3-amino-1'-[6-amino-5-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea has a molecular weight of 550.09 g/mol, XLogP of 2.70, 4 rotatable bonds, 5 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]pyrazin-2-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-5-yl]prop-2-ynylurea is sourced from PubChem (CID 170431359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).