3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C28H37ClN10O2S — CID 130461140

About 3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461140) has the molecular formula C28H37ClN10O2S and a molecular weight of 613.19 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)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-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
• PubChem CID: 130461140
• Molecular Formula: C28H37ClN10O2S
• Molecular Weight: 613.19 g/mol
• Exact Mass: 612.25
• IUPAC Name: 3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)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(SN5CCC(N6CCCC6)CC5)c4)CC3)N2)nc1Cl
• InChI: InChI=1S/C28H37ClN10O2S/c29-22-24(31)34-23(30)21(33-22)25(40)35-27-32-17-28(36-27)8-14-38(15-9-28)26(41)18-4-3-5-20(16-18)42-39-12-6-19(7-13-39)37-10-1-2-11-37/h3-5,16,19H,1-2,6-15,17H2,(H4,30,31,34)(H2,32,35,36,40)
• InChIKey: MHRSBSOYLQEIQD-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 158.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.19
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(4-pyrrolidin-1-ylpiperidin-1-yl)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-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461140) is 3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)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-(4-pyrrolidin-1-ylpiperidin-1-yl)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-(4-pyrrolidin-1-ylpiperidin-1-yl)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(SN5CCC(N6CCCC6)CC5)c4)CC3)N2)nc1Cl.

What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

The InChIKey is MHRSBSOYLQEIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN10O2S/c29-22-24(31)34-23(30)21(33-22)25(40)35-27-32-17-28(36-27)8-14-38(15-9-28)26(41)18-4-3-5-20(16-18)42-39-12-6-19(7-13-39)37-10-1-2-11-37/h3-5,16,19H,1-2,6-15,17H2,(H4,30,31,34)(H2,32,35,36,40).

What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 613.19 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[8-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).