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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3,5-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
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(SN5CCC(N6CCCC6)CC5)c4)CC3)N2)nc1Cl
InChIInChI=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)
InChIKeyMHRSBSOYLQEIQD-UHFFFAOYSA-N
MW613.19 g/mol
LogP2.23
Rot. Bonds5

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 Name3,5-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 CID130461140
Molecular FormulaC28H37ClN10O2S
Molecular Weight613.19 g/mol
Exact Mass612.25
IUPAC Name3,5-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
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cccc(SN5CCC(N6CCCC6)CC5)c4)CC3)N2)nc1Cl
InChIInChI=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)
InChIKeyMHRSBSOYLQEIQD-UHFFFAOYSA-N
XLogP2.23
TPSA158.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.19
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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).

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