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

C17H23ClN10O2 — CID 89173750

IUPAC3,5-diamino-N-[8-[(Z)-2-amino-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=CN/C=C(\N)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
InChIInChI=1S/C17H23ClN10O2/c1-2-22-7-9(19)15(30)28-5-3-17(4-6-28)8-23-16(27-17)26-14(29)10-12(20)25-13(21)11(18)24-10/h2,7,22H,1,3-6,8,19H2,(H4,20,21,25)(H2,23,26,27,29)/b9-7-
InChIKeyHBNCTGRTMUSFNU-CLFYSBASSA-N
MW434.89 g/mol
LogP-1.12
Rot. Bonds4

About 3,5-diamino-N-[8-[(Z)-2-amino-3-(ethenylamino)prop-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-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89173750) has the molecular formula C17H23ClN10O2 and a molecular weight of 434.89 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[(Z)-2-amino-3-(ethenylamino)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-[(Z)-2-amino-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89173750
Molecular FormulaC17H23ClN10O2
Molecular Weight434.89 g/mol
Exact Mass434.17
IUPAC Name3,5-diamino-N-[8-[(Z)-2-amino-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=CN/C=C(\N)C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2
InChIInChI=1S/C17H23ClN10O2/c1-2-22-7-9(19)15(30)28-5-3-17(4-6-28)8-23-16(27-17)26-14(29)10-12(20)25-13(21)11(18)24-10/h2,7,22H,1,3-6,8,19H2,(H4,20,21,25)(H2,23,26,27,29)/b9-7-
InChIKeyHBNCTGRTMUSFNU-CLFYSBASSA-N
XLogP-1.12
TPSA189.67 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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-N-[8-[(Z)-2-amino-3-(ethenylamino)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-[(Z)-2-amino-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89173750) is 3,5-diamino-N-[8-[(Z)-2-amino-3-(ethenylamino)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-[(Z)-2-amino-3-(ethenylamino)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-[(Z)-2-amino-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=CN/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-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is HBNCTGRTMUSFNU-CLFYSBASSA-N. The full InChI is InChI=1S/C17H23ClN10O2/c1-2-22-7-9(19)15(30)28-5-3-17(4-6-28)8-23-16(27-17)26-14(29)10-12(20)25-13(21)11(18)24-10/h2,7,22H,1,3-6,8,19H2,(H4,20,21,25)(H2,23,26,27,29)/b9-7-.
What are the key properties of 3,5-diamino-N-[8-[(Z)-2-amino-3-(ethenylamino)prop-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-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 434.89 g/mol, XLogP of -1.12, 4 rotatable bonds, 6 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-3-(ethenylamino)prop-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89173750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).