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

C25H30ClFN10O4 — CID 122420219

IUPAC3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)c(F)cc21
InChIInChI=1S/C25H30ClFN10O4/c1-2-37-17-12-15(27)14(24(39)34-3-5-35(6-4-34)25(40)36-7-9-41-10-8-36)11-16(17)31-18(37)13-30-23(38)19-21(28)33-22(29)20(26)32-19/h11-12H,2-10,13H2,1H3,(H,30,38)(H4,28,29,33)
InChIKeyCSWLTQYLEAFLPM-UHFFFAOYSA-N
MW589.03 g/mol
LogP0.94
Rot. Bonds5

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

3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide (PubChem CID 122420219) has the molecular formula C25H30ClFN10O4 and a molecular weight of 589.03 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
PubChem CID122420219
Molecular FormulaC25H30ClFN10O4
Molecular Weight589.03 g/mol
Exact Mass588.21
IUPAC Name3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide
SMILESCCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)c(F)cc21
InChIInChI=1S/C25H30ClFN10O4/c1-2-37-17-12-15(27)14(24(39)34-3-5-35(6-4-34)25(40)36-7-9-41-10-8-36)11-16(17)31-18(37)13-30-23(38)19-21(28)33-22(29)20(26)32-19/h11-12H,2-10,13H2,1H3,(H,30,38)(H4,28,29,33)
InChIKeyCSWLTQYLEAFLPM-UHFFFAOYSA-N
XLogP0.94
TPSA177.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.03
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide (CID 122420219) is 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide is CCn1c(CNC(=O)c2nc(Cl)c(N)nc2N)nc2cc(C(=O)N3CCN(C(=O)N4CCOCC4)CC3)c(F)cc21.
What is the InChIKey of 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is CSWLTQYLEAFLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN10O4/c1-2-37-17-12-15(27)14(24(39)34-3-5-35(6-4-34)25(40)36-7-9-41-10-8-36)11-16(17)31-18(37)13-30-23(38)19-21(28)33-22(29)20(26)32-19/h11-12H,2-10,13H2,1H3,(H,30,38)(H4,28,29,33).
What are the key properties of 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 589.03 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[[1-ethyl-6-fluoro-5-[4-(morpholine-4-carbonyl)piperazine-1-carbonyl]benzimidazol-2-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 122420219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).