ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate

C22H28N6O2 — CID 18332624

IUPACethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCC(C(C)Nc2nccc(-n3cnc4ccccc43)n2)C1
InChIInChI=1S/C22H28N6O2/c1-3-30-21(29)14-27-12-6-7-17(13-27)16(2)25-22-23-11-10-20(26-22)28-15-24-18-8-4-5-9-19(18)28/h4-5,8-11,15-17H,3,6-7,12-14H2,1-2H3,(H,23,25,26)
InChIKeyMZEVMAFZGIOARS-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.89
Rot. Bonds7

About ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate

ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate (PubChem CID 18332624) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate
PubChem CID18332624
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Nameethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCC(C(C)Nc2nccc(-n3cnc4ccccc43)n2)C1
InChIInChI=1S/C22H28N6O2/c1-3-30-21(29)14-27-12-6-7-17(13-27)16(2)25-22-23-11-10-20(26-22)28-15-24-18-8-4-5-9-19(18)28/h4-5,8-11,15-17H,3,6-7,12-14H2,1-2H3,(H,23,25,26)
InChIKeyMZEVMAFZGIOARS-UHFFFAOYSA-N
XLogP2.89
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate with MolForge

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Related Compounds

(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
CID 10224714
(3RS,4R)-4-{9-Isopropyl-6-[(pyridin-3-ylmethyl)-amino]-9H-purin-2-ylamino}-2-methyl-hexan-3-ol
CID 12111411
(2R)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)phenyl]amino}-9H-purin-2-yl]amino}butan-1-ol
CID 25053130
(2S)-2-[[9-propan-2-yl-6-[[4-(2-pyridinyl)phenyl]methylamino]-2-purinyl]amino]-1-butanol
CID 25211051
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methoxyethyl)amine
CID 24746218
(S,S)-2-[1-(1-(ethoxycarbonylmethyl)-4-(N-naphth-1-yl-carbamoyl)piperazine-2-yl)ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 45486797
1-ethyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355241
1-methyl-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]benzimidazole-2-carboxamide
CID 58355480
(3R)-3-methyl-4-[1-methyl-6-(1H-pyrrolo[2,3-c]pyridin-4-yl)imidazo[4,5-c]pyridin-4-yl]morpholine
CID 118720886
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
CID 145965543
Benzimidazole deriv. 6
CID 5329406
methyl N-(4-{6-[(2-methoxyethyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}phenyl)carbamate
CID 23645301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate (CID 18332624) is ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCCC(C(C)Nc2nccc(-n3cnc4ccccc43)n2)C1.
What is the InChIKey of ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate?
The InChIKey is MZEVMAFZGIOARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-3-30-21(29)14-27-12-6-7-17(13-27)16(2)25-22-23-11-10-20(26-22)28-15-24-18-8-4-5-9-19(18)28/h4-5,8-11,15-17H,3,6-7,12-14H2,1-2H3,(H,23,25,26).
What are the key properties of ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate?
ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate has a molecular weight of 408.51 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]acetate is sourced from PubChem (CID 18332624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).