3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C22H27ClN10O2 — CID 89173728

IUPAC3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C(C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)c1ccccc1N(C)N
InChIInChI=1S/C22H27ClN10O2/c1-12(13-5-3-4-6-14(13)32(2)26)20(35)33-9-7-22(8-10-33)11-27-21(31-22)30-19(34)15-17(24)29-18(25)16(23)28-15/h3-6H,1,7-11,26H2,2H3,(H4,24,25,29)(H2,27,30,31,34)
InChIKeyJMGDWPUOKQLKFM-UHFFFAOYSA-N
MW498.98 g/mol
LogP0.37
Rot. Bonds4

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

3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89173728) has the molecular formula C22H27ClN10O2 and a molecular weight of 498.98 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-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-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89173728
Molecular FormulaC22H27ClN10O2
Molecular Weight498.98 g/mol
Exact Mass498.20
IUPAC Name3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C(C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)c1ccccc1N(C)N
InChIInChI=1S/C22H27ClN10O2/c1-12(13-5-3-4-6-14(13)32(2)26)20(35)33-9-7-22(8-10-33)11-27-21(31-22)30-19(34)15-17(24)29-18(25)16(23)28-15/h3-6H,1,7-11,26H2,2H3,(H4,24,25,29)(H2,27,30,31,34)
InChIKeyJMGDWPUOKQLKFM-UHFFFAOYSA-N
XLogP0.37
TPSA180.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.98
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-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-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89173728) is 3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-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-[2-[2-[amino(methyl)amino]phenyl]prop-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-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=C(C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)c1ccccc1N(C)N.
What is the InChIKey of 3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is JMGDWPUOKQLKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN10O2/c1-12(13-5-3-4-6-14(13)32(2)26)20(35)33-9-7-22(8-10-33)11-27-21(31-22)30-19(34)15-17(24)29-18(25)16(23)28-15/h3-6H,1,7-11,26H2,2H3,(H4,24,25,29)(H2,27,30,31,34).
What are the key properties of 3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 498.98 g/mol, XLogP of 0.37, 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-[2-[2-[amino(methyl)amino]phenyl]prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89173728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).