2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile

C28H33N9O3 — CID 59605206

IUPAC2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile
SMILESCn1c(C(=O)N2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(CC#N)nc4ccccc43)nc21
InChIInChI=1S/C28H33N9O3/c1-28(2,39)18-9-12-36(13-10-18)26(38)25-31-22-23(34(25)3)32-27(33-24(22)35-14-16-40-17-15-35)37-20-7-5-4-6-19(20)30-21(37)8-11-29/h4-7,18,39H,8-10,12-17H2,1-3H3
InChIKeyUNSZRGGGQDSMPY-UHFFFAOYSA-N
MW543.63 g/mol
LogP2.23
Rot. Bonds5

About 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile

2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile (PubChem CID 59605206) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile
PubChem CID59605206
Molecular FormulaC28H33N9O3
Molecular Weight543.63 g/mol
Exact Mass543.27
IUPAC Name2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile
SMILESCn1c(C(=O)N2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(CC#N)nc4ccccc43)nc21
InChIInChI=1S/C28H33N9O3/c1-28(2,39)18-9-12-36(13-10-18)26(38)25-31-22-23(34(25)3)32-27(33-24(22)35-14-16-40-17-15-35)37-20-7-5-4-6-19(20)30-21(37)8-11-29/h4-7,18,39H,8-10,12-17H2,1-3H3
InChIKeyUNSZRGGGQDSMPY-UHFFFAOYSA-N
XLogP2.23
TPSA138.22 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile 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

[2-[2-(2-hydroxyethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 59605441
[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-[9-methyl-2-[2-(methylamino)benzimidazol-1-yl]-6-morpholin-4-ylpurin-8-yl]methanone
CID 59605824
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741
1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 59605545
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
CID 59605713
2-[1-[[2-[2-(hydroxymethyl)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605804
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 59605550
2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-propylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605215
[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-[4-(1-hydroxyethenyl)piperidin-1-yl]methanone
CID 69087864
2-[1-[[2-(2-tert-butylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605319
2-[1-[[9-methyl-6-morpholin-4-yl-2-(2-pyrrolidin-1-ylbenzimidazol-1-yl)purin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605318

Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile (CID 59605206) is 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile is Cn1c(C(=O)N2CCC(C(C)(C)O)CC2)nc2c(N3CCOCC3)nc(-n3c(CC#N)nc4ccccc43)nc21.
What is the InChIKey of 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile?
The InChIKey is UNSZRGGGQDSMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-28(2,39)18-9-12-36(13-10-18)26(38)25-31-22-23(34(25)3)32-27(33-24(22)35-14-16-40-17-15-35)37-20-7-5-4-6-19(20)30-21(37)8-11-29/h4-7,18,39H,8-10,12-17H2,1-3H3.
What are the key properties of 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile?
2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile has a molecular weight of 543.63 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 59605206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).