3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide

C21H29ClN6O2 — CID 137445618

IUPAC3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide
SMILESCCOc1ccc(CCCN2CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1
InChIInChI=1S/C21H29ClN6O2/c1-2-30-16-9-7-14(8-10-16)5-3-11-28-12-4-6-15(13-28)25-21(29)17-19(23)27-20(24)18(22)26-17/h7-10,15H,2-6,11-13H2,1H3,(H,25,29)(H4,23,24,27)
InChIKeyLNTTYRAMSAKWCL-UHFFFAOYSA-N
MW432.96 g/mol
LogP2.52
Rot. Bonds8

About 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide (PubChem CID 137445618) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide
PubChem CID137445618
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide
SMILESCCOc1ccc(CCCN2CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1
InChIInChI=1S/C21H29ClN6O2/c1-2-30-16-9-7-14(8-10-16)5-3-11-28-12-4-6-15(13-28)25-21(29)17-19(23)27-20(24)18(22)26-17/h7-10,15H,2-6,11-13H2,1H3,(H,25,29)(H4,23,24,27)
InChIKeyLNTTYRAMSAKWCL-UHFFFAOYSA-N
XLogP2.52
TPSA119.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide (CID 137445618) is 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide is CCOc1ccc(CCCN2CCCC(NC(=O)c3nc(Cl)c(N)nc3N)C2)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide?
The InChIKey is LNTTYRAMSAKWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O2/c1-2-30-16-9-7-14(8-10-16)5-3-11-28-12-4-6-15(13-28)25-21(29)17-19(23)27-20(24)18(22)26-17/h7-10,15H,2-6,11-13H2,1H3,(H,25,29)(H4,23,24,27).
What are the key properties of 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide has a molecular weight of 432.96 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[1-[3-(4-ethoxyphenyl)propyl]piperidin-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 137445618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).