N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine

C27H35N9O2 — CID 59605901

IUPACN-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine
SMILESCNc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C4COC4)CC3)n(C)c2n1
InChIInChI=1S/C27H35N9O2/c1-28-26-29-20-5-3-4-6-21(20)36(26)27-31-24-23(25(32-27)35-11-13-37-14-12-35)30-22(33(24)2)15-34-9-7-18(8-10-34)19-16-38-17-19/h3-6,18-19H,7-17H2,1-2H3,(H,28,29)
InChIKeyYOHJITRJMWPKPX-UHFFFAOYSA-N
MW517.64 g/mol
LogP2.44
Rot. Bonds6

About N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine

N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine (PubChem CID 59605901) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine
PubChem CID59605901
Molecular FormulaC27H35N9O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC NameN-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine
SMILESCNc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C4COC4)CC3)n(C)c2n1
InChIInChI=1S/C27H35N9O2/c1-28-26-29-20-5-3-4-6-21(20)36(26)27-31-24-23(25(32-27)35-11-13-37-14-12-35)30-22(33(24)2)15-34-9-7-18(8-10-34)19-16-38-17-19/h3-6,18-19H,7-17H2,1-2H3,(H,28,29)
InChIKeyYOHJITRJMWPKPX-UHFFFAOYSA-N
XLogP2.44
TPSA98.39 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[1-[[2-[2-(2-methoxyethylamino)benzimidazol-1-yl]-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605361
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
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-[1-[[2-(2-tert-butylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl]piperidin-4-yl]propan-2-ol
CID 59605319
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
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-[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
2-[1-[9-methyl-6-morpholin-4-yl-8-(piperazin-1-ylmethyl)purin-2-yl]benzimidazol-2-yl]ethanol
CID 90898026
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
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
2,6-dimethyl-4-[[9-methyl-2-(2-methylbenzimidazol-1-yl)-6-morpholin-4-ylpurin-8-yl]methyl]morpholine
CID 59605739

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine?
The IUPAC name of N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine (CID 59605901) is N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine.
What is the SMILES notation for N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine?
The canonical SMILES for N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine is CNc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C4COC4)CC3)n(C)c2n1.
What is the InChIKey of N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine?
The InChIKey is YOHJITRJMWPKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-28-26-29-20-5-3-4-6-21(20)36(26)27-31-24-23(25(32-27)35-11-13-37-14-12-35)30-22(33(24)2)15-34-9-7-18(8-10-34)19-16-38-17-19/h3-6,18-19H,7-17H2,1-2H3,(H,28,29).
What are the key properties of N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine?
N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine has a molecular weight of 517.64 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[9-methyl-6-morpholin-4-yl-8-[[4-(oxetan-3-yl)piperidin-1-yl]methyl]purin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 59605901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).