1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one

C26H25N5O2 — CID 54586113

IUPAC1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIInChI=1S/C26H25N5O2/c1-2-30-20-10-4-5-11-21(20)31(26(30)32)19-9-7-15-29(17-19)24-13-14-27-25(28-24)23-16-18-8-3-6-12-22(18)33-23/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1
InChIKeyHNAXTPUAJURCOW-IBGZPJMESA-N
MW439.52 g/mol
LogP4.87
Rot. Bonds4

About 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one

1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one (PubChem CID 54586113) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one
PubChem CID54586113
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIInChI=1S/C26H25N5O2/c1-2-30-20-10-4-5-11-21(20)31(26(30)32)19-9-7-15-29(17-19)24-13-14-27-25(28-24)23-16-18-8-3-6-12-22(18)33-23/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1
InChIKeyHNAXTPUAJURCOW-IBGZPJMESA-N
XLogP4.87
TPSA69.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one with MolForge

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Related Compounds

Amg 579
CID 59351313
1-{(3s)-1-[4-(1-Benzofuran-2-Yl)pyrimidin-2-Yl]piperidin-3-Yl}-3-Ethyl-1,3-Dihydro-2h-Benzimidazol-2-One
CID 25198728
6-Benzofuran-2-yl-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10471957
3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492943
(3S)-3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492999
(3R)-3-(5-ethylfuran-2-yl)-2-(5-pyridin-2-ylpyrimidin-2-yl)-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141493000
4-(4-Methyl-1-piperazinyl)benzofuro[3,2-d]pyrimidine
CID 2306318
2-(1-Benzofuran-2-yl)-1-[1-(1-methylcyclooctyl)piperidin-4-yl]-1H-benzimidazole
CID 25208249
[4-[[4-[4-(1-Benzofuran-2-yl)pyrimidin-2-yl]piperazine-1-carbonyl]amino]phenyl] sulfamate
CID 122184994
4-(4-Methylpiperazin-1-yl)-2-phenyl[1]benzofuro[3,2-d]pyrimidine
CID 661358
4-[4-(2-Methoxyphenyl)piperazin-1-yl][1]benzofuro[3,2-d]pyrimidine
CID 664216
4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 2012115

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one?
The IUPAC name of 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one (CID 54586113) is 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one.
What is the SMILES notation for 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one?
The canonical SMILES for 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one is CCn1c(=O)n([C@H]2CCCN(c3ccnc(-c4cc5ccccc5o4)n3)C2)c2ccccc21.
What is the InChIKey of 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one?
The InChIKey is HNAXTPUAJURCOW-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25N5O2/c1-2-30-20-10-4-5-11-21(20)31(26(30)32)19-9-7-15-29(17-19)24-13-14-27-25(28-24)23-16-18-8-3-6-12-22(18)33-23/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one?
1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one has a molecular weight of 439.52 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(1-benzofuran-2-yl)pyrimidin-4-yl]piperidin-3-yl]-3-ethylbenzimidazol-2-one is sourced from PubChem (CID 54586113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).