3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C18H23ClN10O2 — CID 89136567

IUPAC3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C/N=C/C=C(\N)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
InChIInChI=1S/C18H23ClN10O2/c1-2-23-6-3-10(20)16(31)29-7-4-18(5-8-29)9-24-17(28-18)27-15(30)11-13(21)26-14(22)12(19)25-11/h2-3,6H,1,4-5,7-9,20H2,(H4,21,22,26)(H2,24,27,28,30)/b10-3-,23-6+
InChIKeyOEUBZAKVUHPXCF-NEJTVGFJSA-N
MW446.90 g/mol
LogP-0.60
Rot. Bonds4

About 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89136567) has the molecular formula C18H23ClN10O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89136567
Molecular FormulaC18H23ClN10O2
Molecular Weight446.90 g/mol
Exact Mass446.17
IUPAC Name3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C/N=C/C=C(\N)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
InChIInChI=1S/C18H23ClN10O2/c1-2-23-6-3-10(20)16(31)29-7-4-18(5-8-29)9-24-17(28-18)27-15(30)11-13(21)26-14(22)12(19)25-11/h2-3,6H,1,4-5,7-9,20H2,(H4,21,22,26)(H2,24,27,28,30)/b10-3-,23-6+
InChIKeyOEUBZAKVUHPXCF-NEJTVGFJSA-N
XLogP-0.60
TPSA190.00 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89136567) is 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=C/N=C/C=C(\N)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.
What is the InChIKey of 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is OEUBZAKVUHPXCF-NEJTVGFJSA-N. The full InChI is InChI=1S/C18H23ClN10O2/c1-2-23-6-3-10(20)16(31)29-7-4-18(5-8-29)9-24-17(28-18)27-15(30)11-13(21)26-14(22)12(19)25-11/h2-3,6H,1,4-5,7-9,20H2,(H4,21,22,26)(H2,24,27,28,30)/b10-3-,23-6+.
What are the key properties of 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 446.90 g/mol, XLogP of -0.60, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[(Z)-2-amino-4-ethenyliminobut-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89136567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).