3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide

C20H22ClFN8O3 — CID 118213936

IUPAC3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(F)c(C(=O)N3CCOCC3)cc21
InChIInChI=1S/C20H22ClFN8O3/c1-2-30-13-7-10(20(32)29-3-5-33-6-4-29)11(22)8-12(13)26-14(30)9-25-19(31)15-17(23)28-18(24)16(21)27-15/h7-8H,2-6,9H2,1H3,(H,25,31)(H4,23,24,28)
InChIKeyNBJWNYMYTHTHMS-UHFFFAOYSA-N
MW476.90 g/mol
LogP1.21
Rot. Bonds5

About 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 118213936) has the molecular formula C20H22ClFN8O3 and a molecular weight of 476.90 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
PubChem CID118213936
Molecular FormulaC20H22ClFN8O3
Molecular Weight476.90 g/mol
Exact Mass476.15
IUPAC Name3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(F)c(C(=O)N3CCOCC3)cc21
InChIInChI=1S/C20H22ClFN8O3/c1-2-30-13-7-10(20(32)29-3-5-33-6-4-29)11(22)8-12(13)26-14(30)9-25-19(31)15-17(23)28-18(24)16(21)27-15/h7-8H,2-6,9H2,1H3,(H,25,31)(H4,23,24,28)
InChIKeyNBJWNYMYTHTHMS-UHFFFAOYSA-N
XLogP1.21
TPSA154.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.90
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide (CID 118213936) is 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(F)c(C(=O)N3CCOCC3)cc21.
What is the InChIKey of 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is NBJWNYMYTHTHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN8O3/c1-2-30-13-7-10(20(32)29-3-5-33-6-4-29)11(22)8-12(13)26-14(30)9-25-19(31)15-17(23)28-18(24)16(21)27-15/h7-8H,2-6,9H2,1H3,(H,25,31)(H4,23,24,28).
What are the key properties of 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 476.90 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[1-ethyl-5-fluoro-6-(morpholine-4-carbonyl)benzimidazol-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118213936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).