3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C29H39ClN8O5S — CID 58447525

IUPAC3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC(C)COC1CCC(S(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)CC1
InChIInChI=1S/C29H39ClN8O5S/c1-17(2)15-43-19-6-8-20(9-7-19)44(41,42)21-5-3-4-18(14-21)27(40)38-12-10-29(11-13-38)16-33-28(37-29)36-26(39)22-24(31)35-25(32)23(30)34-22/h3-5,14,17,19-20H,6-13,15-16H2,1-2H3,(H4,31,32,35)(H2,33,36,37,39)
InChIKeyKOQMKXVJGVTZDV-UHFFFAOYSA-N
MW647.20 g/mol
LogP2.42
Rot. Bonds7

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

3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447525) has the molecular formula C29H39ClN8O5S and a molecular weight of 647.20 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-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-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447525
Molecular FormulaC29H39ClN8O5S
Molecular Weight647.20 g/mol
Exact Mass646.25
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC(C)COC1CCC(S(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)CC1
InChIInChI=1S/C29H39ClN8O5S/c1-17(2)15-43-19-6-8-20(9-7-19)44(41,42)21-5-3-4-18(14-21)27(40)38-12-10-29(11-13-38)16-33-28(37-29)36-26(39)22-24(31)35-25(32)23(30)34-22/h3-5,14,17,19-20H,6-13,15-16H2,1-2H3,(H4,31,32,35)(H2,33,36,37,39)
InChIKeyKOQMKXVJGVTZDV-UHFFFAOYSA-N
XLogP2.42
TPSA194.99 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.20
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-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-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447525) is 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-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-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-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-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CC(C)COC1CCC(S(=O)(=O)c2cccc(C(=O)N3CCC4(CC3)CN=C(NC(=O)c3nc(Cl)c(N)nc3N)N4)c2)CC1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is KOQMKXVJGVTZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O5S/c1-17(2)15-43-19-6-8-20(9-7-19)44(41,42)21-5-3-4-18(14-21)27(40)38-12-10-29(11-13-38)16-33-28(37-29)36-26(39)22-24(31)35-25(32)23(30)34-22/h3-5,14,17,19-20H,6-13,15-16H2,1-2H3,(H4,31,32,35)(H2,33,36,37,39).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-[4-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 647.20 g/mol, XLogP of 2.42, 7 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-(2-methylpropoxy)cyclohexyl]sulfonylbenzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).