3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C24H29ClN10O3 — CID 87343251

IUPAC3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCc1c(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c(=O)n(C2=CC=CCC2)n1C
InChIInChI=1S/C24H29ClN10O3/c1-13-15(22(38)35(33(13)2)14-6-4-3-5-7-14)21(37)34-10-8-24(9-11-34)12-28-23(32-24)31-20(36)16-18(26)30-19(27)17(25)29-16/h3-4,6H,5,7-12H2,1-2H3,(H4,26,27,30)(H2,28,31,32,36)
InChIKeyPIKRYNJSHJEZHO-UHFFFAOYSA-N
MW541.02 g/mol
LogP0.66
Rot. Bonds3

About 3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 87343251) has the molecular formula C24H29ClN10O3 and a molecular weight of 541.02 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID87343251
Molecular FormulaC24H29ClN10O3
Molecular Weight541.02 g/mol
Exact Mass540.21
IUPAC Name3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCc1c(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c(=O)n(C2=CC=CCC2)n1C
InChIInChI=1S/C24H29ClN10O3/c1-13-15(22(38)35(33(13)2)14-6-4-3-5-7-14)21(37)34-10-8-24(9-11-34)12-28-23(32-24)31-20(36)16-18(26)30-19(27)17(25)29-16/h3-4,6H,5,7-12H2,1-2H3,(H4,26,27,30)(H2,28,31,32,36)
InChIKeyPIKRYNJSHJEZHO-UHFFFAOYSA-N
XLogP0.66
TPSA178.55 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.02
LogP ≤ 50.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-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-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 87343251) is 3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-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-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-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-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Cc1c(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c(=O)n(C2=CC=CCC2)n1C.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is PIKRYNJSHJEZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN10O3/c1-13-15(22(38)35(33(13)2)14-6-4-3-5-7-14)21(37)34-10-8-24(9-11-34)12-28-23(32-24)31-20(36)16-18(26)30-19(27)17(25)29-16/h3-4,6H,5,7-12H2,1-2H3,(H4,26,27,30)(H2,28,31,32,36).
What are the key properties of 3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 541.02 g/mol, XLogP of 0.66, 3 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-(1-cyclohexa-1,3-dien-1-yl-2,3-dimethyl-5-oxopyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 87343251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).