[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone

C30H30N6O4 — CID 146315070

IUPAC[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
SMILESCOc1cc2nc(-c3ccc4occc4c3)n(-c3ccnc(NC4CCCN(C(=O)C5CC5)C4)n3)c2cc1OC
InChIInChI=1S/C30H30N6O4/c1-38-25-15-22-23(16-26(25)39-2)36(28(33-22)20-7-8-24-19(14-20)10-13-40-24)27-9-11-31-30(34-27)32-21-4-3-12-35(17-21)29(37)18-5-6-18/h7-11,13-16,18,21H,3-6,12,17H2,1-2H3,(H,31,32,34)
InChIKeySFSXEBDJMQGJNY-UHFFFAOYSA-N
MW538.61 g/mol
LogP5.06
Rot. Bonds7

About [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone

[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone (PubChem CID 146315070) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
PubChem CID146315070
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
SMILESCOc1cc2nc(-c3ccc4occc4c3)n(-c3ccnc(NC4CCCN(C(=O)C5CC5)C4)n3)c2cc1OC
InChIInChI=1S/C30H30N6O4/c1-38-25-15-22-23(16-26(25)39-2)36(28(33-22)20-7-8-24-19(14-20)10-13-40-24)27-9-11-31-30(34-27)32-21-4-3-12-35(17-21)29(37)18-5-6-18/h7-11,13-16,18,21H,3-6,12,17H2,1-2H3,(H,31,32,34)
InChIKeySFSXEBDJMQGJNY-UHFFFAOYSA-N
XLogP5.06
TPSA107.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 146315027
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142743003
cyclopropyl-[(3R)-3-[[4-(6-hydroxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584212
cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158207064
2-(1-benzofuran-5-yl)-1-[2-(cyclohexylamino)pyrimidin-4-yl]benzimidazol-5-ol
CID 137401094
cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142742967
[(3S)-3-[[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 150954033
2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid
CID 146310030
3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
CID 170160371
cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 149393469
(2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide
CID 146310169
tert-butyl 2-(1,3-benzodioxol-5-yl)-3-[2-[[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 156904416

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone (CID 146315070) is [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone is COc1cc2nc(-c3ccc4occc4c3)n(-c3ccnc(NC4CCCN(C(=O)C5CC5)C4)n3)c2cc1OC.
What is the InChIKey of [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone?
The InChIKey is SFSXEBDJMQGJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c1-38-25-15-22-23(16-26(25)39-2)36(28(33-22)20-7-8-24-19(14-20)10-13-40-24)27-9-11-31-30(34-27)32-21-4-3-12-35(17-21)29(37)18-5-6-18/h7-11,13-16,18,21H,3-6,12,17H2,1-2H3,(H,31,32,34).
What are the key properties of [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone?
[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone has a molecular weight of 538.61 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 146315070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).