3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C17H20ClN9O2 — CID 58447395

IUPAC3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)C4=CCC=N4)CC3)N2)nc1Cl
InChIInChI=1S/C17H20ClN9O2/c18-11-13(20)24-12(19)10(23-11)14(28)25-16-22-8-17(26-16)3-6-27(7-4-17)15(29)9-2-1-5-21-9/h2,5H,1,3-4,6-8H2,(H4,19,20,24)(H2,22,25,26,28)
InChIKeyBZKNLPCCJQYCKQ-UHFFFAOYSA-N
MW417.86 g/mol
LogP-0.30
Rot. Bonds2

About 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447395) has the molecular formula C17H20ClN9O2 and a molecular weight of 417.86 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447395
Molecular FormulaC17H20ClN9O2
Molecular Weight417.86 g/mol
Exact Mass417.14
IUPAC Name3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)C4=CCC=N4)CC3)N2)nc1Cl
InChIInChI=1S/C17H20ClN9O2/c18-11-13(20)24-12(19)10(23-11)14(28)25-16-22-8-17(26-16)3-6-27(7-4-17)15(29)9-2-1-5-21-9/h2,5H,1,3-4,6-8H2,(H4,19,20,24)(H2,22,25,26,28)
InChIKeyBZKNLPCCJQYCKQ-UHFFFAOYSA-N
XLogP-0.30
TPSA163.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447395) is 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)C4=CCC=N4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is BZKNLPCCJQYCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN9O2/c18-11-13(20)24-12(19)10(23-11)14(28)25-16-22-8-17(26-16)3-6-27(7-4-17)15(29)9-2-1-5-21-9/h2,5H,1,3-4,6-8H2,(H4,19,20,24)(H2,22,25,26,28).
What are the key properties of 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 417.86 g/mol, XLogP of -0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-(3H-pyrrole-5-carbonyl)-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).