3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C24H30ClN9O2S — CID 130461134

About 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461134) has the molecular formula C24H30ClN9O2S and a molecular weight of 544.09 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 130461134
• Molecular Formula: C24H30ClN9O2S
• Molecular Weight: 544.09 g/mol
• Exact Mass: 543.19
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• SMILES: Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(SNC5CCCC5)c4)CC3)N2)nc1Cl
• InChI: InChI=1S/C24H30ClN9O2S/c25-18-20(27)30-19(26)17(29-18)21(35)31-23-28-13-24(32-23)8-10-34(11-9-24)22(36)14-4-3-7-16(12-14)37-33-15-5-1-2-6-15/h3-4,7,12,15,33H,1-2,5-6,8-11,13H2,(H4,26,27,30)(H2,28,31,32,35)
• InChIKey: OGBNAJVXSZSELE-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 163.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.09
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461134) is 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(SNC5CCCC5)c4)CC3)N2)nc1Cl.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is OGBNAJVXSZSELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN9O2S/c25-18-20(27)30-19(26)17(29-18)21(35)31-23-28-13-24(32-23)8-10-34(11-9-24)22(36)14-4-3-7-16(12-14)37-33-15-5-1-2-6-15/h3-4,7,12,15,33H,1-2,5-6,8-11,13H2,(H4,26,27,30)(H2,28,31,32,35).

What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 544.09 g/mol, XLogP of 2.20, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[3-(cyclopentylamino)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).