(3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine

C27H36FN9O — CID 67492883

IUPAC(3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC[C@@H](N(C)C)[C@H](F)C3)n(C)c2n1
InChIInChI=1S/C27H36FN9O/c1-5-22-29-19-8-6-7-9-21(19)37(22)27-31-25-24(26(32-27)36-12-14-38-15-13-36)30-23(34(25)4)17-35-11-10-20(33(2)3)18(28)16-35/h6-9,18,20H,5,10-17H2,1-4H3/t18-,20-/m1/s1
InChIKeyRFBZMNPUYOQPNU-UYAOXDASSA-N
MW521.65 g/mol
LogP2.58
Rot. Bonds6

About (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine

(3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine (PubChem CID 67492883) has the molecular formula C27H36FN9O and a molecular weight of 521.65 g/mol. Its IUPAC name is (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name(3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine
PubChem CID67492883
Molecular FormulaC27H36FN9O
Molecular Weight521.65 g/mol
Exact Mass521.30
IUPAC Name(3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC[C@@H](N(C)C)[C@H](F)C3)n(C)c2n1
InChIInChI=1S/C27H36FN9O/c1-5-22-29-19-8-6-7-9-21(19)37(22)27-31-25-24(26(32-27)36-12-14-38-15-13-36)30-23(34(25)4)17-35-11-10-20(33(2)3)18(28)16-35/h6-9,18,20H,5,10-17H2,1-4H3/t18-,20-/m1/s1
InChIKeyRFBZMNPUYOQPNU-UYAOXDASSA-N
XLogP2.58
TPSA80.37 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine with MolForge

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Related Compounds

4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-(3-fluoropyrrolidin-1-yl)azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 67492376
4-[2-(2-ethylbenzimidazol-1-yl)-8-[[3-[(3R)-3-fluoropyrrolidin-1-yl]azetidin-1-yl]methyl]-9-methylpurin-6-yl]morpholine
CID 59605674
[(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-[8-[(4-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803
[1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 67492348
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
CID 59605664
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
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
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
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
4-[8-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 67492184
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine?
The IUPAC name of (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine (CID 67492883) is (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC[C@@H](N(C)C)[C@H](F)C3)n(C)c2n1.
What is the InChIKey of (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine?
The InChIKey is RFBZMNPUYOQPNU-UYAOXDASSA-N. The full InChI is InChI=1S/C27H36FN9O/c1-5-22-29-19-8-6-7-9-21(19)37(22)27-31-25-24(26(32-27)36-12-14-38-15-13-36)30-23(34(25)4)17-35-11-10-20(33(2)3)18(28)16-35/h6-9,18,20H,5,10-17H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine?
(3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine has a molecular weight of 521.65 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]-3-fluoro-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 67492883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).