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

C21H31ClN10O2 — CID 89136573

IUPAC3,5-diamino-N-[8-[(Z)-2-[amino(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C(/C=C(/C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)N(C)N)CCC
InChIInChI=1S/C21H31ClN10O2/c1-4-5-12(2)10-13(31(3)25)19(34)32-8-6-21(7-9-32)11-26-20(30-21)29-18(33)14-16(23)28-17(24)15(22)27-14/h10H,2,4-9,11,25H2,1,3H3,(H4,23,24,28)(H2,26,29,30,33)/b13-10-
InChIKeyHRKKCNYPWRAJBY-RAXLEYEMSA-N
MW491.00 g/mol
LogP0.39
Rot. Bonds6

About 3,5-diamino-N-[8-[(Z)-2-[amino(methyl)amino]-4-methylidenehept-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(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 89136573) has the molecular formula C21H31ClN10O2 and a molecular weight of 491.00 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[(Z)-2-[amino(methyl)amino]-4-methylidenehept-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(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID89136573
Molecular FormulaC21H31ClN10O2
Molecular Weight491.00 g/mol
Exact Mass490.23
IUPAC Name3,5-diamino-N-[8-[(Z)-2-[amino(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESC=C(/C=C(/C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)N(C)N)CCC
InChIInChI=1S/C21H31ClN10O2/c1-4-5-12(2)10-13(31(3)25)19(34)32-8-6-21(7-9-32)11-26-20(30-21)29-18(33)14-16(23)28-17(24)15(22)27-14/h10H,2,4-9,11,25H2,1,3H3,(H4,23,24,28)(H2,26,29,30,33)/b13-10-
InChIKeyHRKKCNYPWRAJBY-RAXLEYEMSA-N
XLogP0.39
TPSA180.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.00
LogP ≤ 50.39
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[(Z)-2-[amino(methyl)amino]-4-methylidenehept-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(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 89136573) is 3,5-diamino-N-[8-[(Z)-2-[amino(methyl)amino]-4-methylidenehept-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(methyl)amino]-4-methylidenehept-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(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is C=C(/C=C(/C(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)N(C)N)CCC.
What is the InChIKey of 3,5-diamino-N-[8-[(Z)-2-[amino(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is HRKKCNYPWRAJBY-RAXLEYEMSA-N. The full InChI is InChI=1S/C21H31ClN10O2/c1-4-5-12(2)10-13(31(3)25)19(34)32-8-6-21(7-9-32)11-26-20(30-21)29-18(33)14-16(23)28-17(24)15(22)27-14/h10H,2,4-9,11,25H2,1,3H3,(H4,23,24,28)(H2,26,29,30,33)/b13-10-.
What are the key properties of 3,5-diamino-N-[8-[(Z)-2-[amino(methyl)amino]-4-methylidenehept-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(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 491.00 g/mol, XLogP of 0.39, 6 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(methyl)amino]-4-methylidenehept-2-enoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 89136573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).