1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile

C27H29N9O3 — CID 56646464

IUPAC1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C4(C#N)CC4)C3)n(C)c2n1
InChIInChI=1S/C27H29N9O3/c1-3-20-29-18-6-4-5-7-19(18)36(20)25-31-22-21(23(32-25)34-10-12-38-13-11-34)30-26(33(22)2)39-17-14-35(15-17)24(37)27(16-28)8-9-27/h4-7,17H,3,8-15H2,1-2H3
InChIKeyNMDBDOZDJZHBNS-UHFFFAOYSA-N
MW527.59 g/mol
LogP1.99
Rot. Bonds6

About 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile

1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 56646464) has the molecular formula C27H29N9O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile
PubChem CID56646464
Molecular FormulaC27H29N9O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C4(C#N)CC4)C3)n(C)c2n1
InChIInChI=1S/C27H29N9O3/c1-3-20-29-18-6-4-5-7-19(18)36(20)25-31-22-21(23(32-25)34-10-12-38-13-11-34)30-26(33(22)2)39-17-14-35(15-17)24(37)27(16-28)8-9-27/h4-7,17H,3,8-15H2,1-2H3
InChIKeyNMDBDOZDJZHBNS-UHFFFAOYSA-N
XLogP1.99
TPSA127.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidin-1-yl]-(1-methylcyclopropyl)methanone
CID 58054355
4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazine-1-carbaldehyde
CID 59605713
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(4-methylpiperazin-1-yl)methanone
CID 59605741
[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-(3-fluoropyrrolidin-1-yl)methanone
CID 67492732
1-[4-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurine-8-carbonyl]piperazin-1-yl]-2-methylpropan-1-one
CID 59605545
2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methylidene]azetidin-1-yl]-2-methylpropanamide
CID 59605997
[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-[8-[4-(2-hydroxypropan-2-yl)piperidine-1-carbonyl]-9-methyl-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]acetonitrile
CID 59605206
(2S)-1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]-3-methoxyazetidin-1-yl]-2-hydroxypropan-1-one
CID 59605392
[(3R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 59605288
4-[2-(2-ethylbenzimidazol-1-yl)-8-(3-fluoroazetidin-3-yl)-9-methylpurin-6-yl]morpholine
CID 59605531
tert-butyl N-[1-[4-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3,3-dimethylpiperazine-1-carbonyl]cyclopropyl]carbamate
CID 59605613

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile (CID 56646464) is 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(OC3CN(C(=O)C4(C#N)CC4)C3)n(C)c2n1.
What is the InChIKey of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is NMDBDOZDJZHBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N9O3/c1-3-20-29-18-6-4-5-7-19(18)36(20)25-31-22-21(23(32-25)34-10-12-38-13-11-34)30-26(33(22)2)39-17-14-35(15-17)24(37)27(16-28)8-9-27/h4-7,17H,3,8-15H2,1-2H3.
What are the key properties of 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile?
1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 527.59 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]oxyazetidine-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 56646464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).