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

C25H30ClN11O2S — CID 130461217

IUPAC3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC1=CN=C(CNSc2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)CN1
InChIInChI=1S/C25H30ClN11O2S/c1-14-10-30-16(11-29-14)12-32-40-17-4-2-3-15(9-17)23(39)37-7-5-25(6-8-37)13-31-24(36-25)35-22(38)18-20(27)34-21(28)19(26)33-18/h2-4,9-10,29,32H,5-8,11-13H2,1H3,(H4,27,28,34)(H2,31,35,36,38)
InChIKeyPBIPMBSHCGSLTA-UHFFFAOYSA-N
MW584.11 g/mol
LogP1.16
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 130461217) has the molecular formula C25H30ClN11O2S and a molecular weight of 584.11 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]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-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID130461217
Molecular FormulaC25H30ClN11O2S
Molecular Weight584.11 g/mol
Exact Mass583.20
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC1=CN=C(CNSc2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)CN1
InChIInChI=1S/C25H30ClN11O2S/c1-14-10-30-16(11-29-14)12-32-40-17-4-2-3-15(9-17)23(39)37-7-5-25(6-8-37)13-31-24(36-25)35-22(38)18-20(27)34-21(28)19(26)33-18/h2-4,9-10,29,32H,5-8,11-13H2,1H3,(H4,27,28,34)(H2,31,35,36,38)
InChIKeyPBIPMBSHCGSLTA-UHFFFAOYSA-N
XLogP1.16
TPSA188.04 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.11
LogP ≤ 51.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]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-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 130461217) is 3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]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-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]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-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CC1=CN=C(CNSc2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)CN1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is PBIPMBSHCGSLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN11O2S/c1-14-10-30-16(11-29-14)12-32-40-17-4-2-3-15(9-17)23(39)37-7-5-25(6-8-37)13-31-24(36-25)35-22(38)18-20(27)34-21(28)19(26)33-18/h2-4,9-10,29,32H,5-8,11-13H2,1H3,(H4,27,28,34)(H2,31,35,36,38).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 584.11 g/mol, XLogP of 1.16, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[3-[(6-methyl-1,2-dihydropyrazin-3-yl)methylamino]sulfanylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 130461217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).