3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C21H25ClN8O2 — CID 89173731

IUPAC3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)/C=C/C4=CCCC=C4)CC3)N2)nc1Cl
InChIInChI=1S/C21H25ClN8O2/c22-16-18(24)27-17(23)15(26-16)19(32)28-20-25-12-21(29-20)8-10-30(11-9-21)14(31)7-6-13-4-2-1-3-5-13/h2,4-7H,1,3,8-12H2,(H4,23,24,27)(H2,25,28,29,32)/b7-6+
InChIKeySQOHNHQZKXMCCK-VOTSOKGWSA-N
MW456.94 g/mol
LogP1.18
Rot. Bonds3

About 3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 89173731) has the molecular formula C21H25ClN8O2 and a molecular weight of 456.94 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID89173731
Molecular FormulaC21H25ClN8O2
Molecular Weight456.94 g/mol
Exact Mass456.18
IUPAC Name3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)/C=C/C4=CCCC=C4)CC3)N2)nc1Cl
InChIInChI=1S/C21H25ClN8O2/c22-16-18(24)27-17(23)15(26-16)19(32)28-20-25-12-21(29-20)8-10-30(11-9-21)14(31)7-6-13-4-2-1-3-5-13/h2,4-7H,1,3,8-12H2,(H4,23,24,27)(H2,25,28,29,32)/b7-6+
InChIKeySQOHNHQZKXMCCK-VOTSOKGWSA-N
XLogP1.18
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-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-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 89173731) is 3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-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-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-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-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-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)/C=C/C4=CCCC=C4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is SQOHNHQZKXMCCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H25ClN8O2/c22-16-18(24)27-17(23)15(26-16)19(32)28-20-25-12-21(29-20)8-10-30(11-9-21)14(31)7-6-13-4-2-1-3-5-13/h2,4-7H,1,3,8-12H2,(H4,23,24,27)(H2,25,28,29,32)/b7-6+.
What are the key properties of 3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 456.94 g/mol, XLogP of 1.18, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[(E)-3-cyclohexa-1,5-dien-1-ylprop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 89173731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).