3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide

C23H26IN11O3 — CID 88895406

IUPAC3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
SMILESCc1c(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)c(=O)n(-c2cccnc2)n1C
InChIInChI=1S/C23H26IN11O3/c1-12-14(21(38)35(33(12)2)13-4-3-7-27-10-13)20(37)34-8-5-23(6-9-34)11-28-22(32-23)31-19(36)15-17(25)30-18(26)16(24)29-15/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H4,25,26,30)(H2,28,31,32,36)
InChIKeyARVHACNSZDYLSE-UHFFFAOYSA-N
MW631.44 g/mol
LogP-0.20
Rot. Bonds3

About 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide

3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide (PubChem CID 88895406) has the molecular formula C23H26IN11O3 and a molecular weight of 631.44 g/mol. Its IUPAC name is 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
PubChem CID88895406
Molecular FormulaC23H26IN11O3
Molecular Weight631.44 g/mol
Exact Mass631.13
IUPAC Name3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
SMILESCc1c(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)c(=O)n(-c2cccnc2)n1C
InChIInChI=1S/C23H26IN11O3/c1-12-14(21(38)35(33(12)2)13-4-3-7-27-10-13)20(37)34-8-5-23(6-9-34)11-28-22(32-23)31-19(36)15-17(25)30-18(26)16(24)29-15/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H4,25,26,30)(H2,28,31,32,36)
InChIKeyARVHACNSZDYLSE-UHFFFAOYSA-N
XLogP-0.20
TPSA191.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.44
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide (CID 88895406) is 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide is Cc1c(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)c(=O)n(-c2cccnc2)n1C.
What is the InChIKey of 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?
The InChIKey is ARVHACNSZDYLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN11O3/c1-12-14(21(38)35(33(12)2)13-4-3-7-27-10-13)20(37)34-8-5-23(6-9-34)11-28-22(32-23)31-19(36)15-17(25)30-18(26)16(24)29-15/h3-4,7,10H,5-6,8-9,11H2,1-2H3,(H4,25,26,30)(H2,28,31,32,36).
What are the key properties of 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?
3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide has a molecular weight of 631.44 g/mol, XLogP of -0.20, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-(1,5-dimethyl-3-oxo-2-pyridin-3-ylpyrazole-4-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide is sourced from PubChem (CID 88895406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).