(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide

C27H35N9O2 — CID 59605260

IUPAC(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CCN([C@H](C)C(N)=O)CC3)n(C)c2n1
InChIInChI=1S/C27H35N9O2/c1-17(24(28)37)34-10-8-19(9-11-34)16-22-30-23-25(33(22)3)31-27(32-26(23)35-12-14-38-15-13-35)36-18(2)29-20-6-4-5-7-21(20)36/h4-7,17,19H,8-16H2,1-3H3,(H2,28,37)/t17-/m1/s1
InChIKeyIRYVTWOGYNWPJN-QGZVFWFLSA-N
MW517.64 g/mol
LogP1.98
Rot. Bonds6

About (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide

(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide (PubChem CID 59605260) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide
PubChem CID59605260
Molecular FormulaC27H35N9O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC Name(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide
SMILESCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CCN([C@H](C)C(N)=O)CC3)n(C)c2n1
InChIInChI=1S/C27H35N9O2/c1-17(24(28)37)34-10-8-19(9-11-34)16-22-30-23-25(33(22)3)31-27(32-26(23)35-12-14-38-15-13-35)36-18(2)29-20-6-4-5-7-21(20)36/h4-7,17,19H,8-16H2,1-3H3,(H2,28,37)/t17-/m1/s1
InChIKeyIRYVTWOGYNWPJN-QGZVFWFLSA-N
XLogP1.98
TPSA120.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-2-[3-[[2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propanamide
CID 59605230
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-4-ylmethyl)purin-6-yl]morpholine
CID 59605636
2-hydroxy-2-methyl-1-[3-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]azetidin-1-yl]propan-1-one
CID 59605209
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
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
(1R)-1-[1-[9-methyl-8-[[1-(2-methylpropyl)azetidin-3-yl]methyl]-6-morpholin-4-ylpurin-2-yl]benzimidazol-2-yl]ethanol
CID 123474978
2,6-dimethyl-4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]morpholine
CID 59605739
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
N-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-amine
CID 151579272
N-[2-[1-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-yl]acetamide
CID 59605896

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide?
The IUPAC name of (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide (CID 59605260) is (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide.
What is the SMILES notation for (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide?
The canonical SMILES for (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide is Cc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CC3CCN([C@H](C)C(N)=O)CC3)n(C)c2n1.
What is the InChIKey of (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide?
The InChIKey is IRYVTWOGYNWPJN-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-17(24(28)37)34-10-8-19(9-11-34)16-22-30-23-25(33(22)3)31-27(32-26(23)35-12-14-38-15-13-35)36-18(2)29-20-6-4-5-7-21(20)36/h4-7,17,19H,8-16H2,1-3H3,(H2,28,37)/t17-/m1/s1.
What are the key properties of (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide?
(2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide has a molecular weight of 517.64 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 59605260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).