4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine

C28H35N9O2 — CID 59606135

IUPAC4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
SMILESCn1c(CN2CC(N3CCOCC3)C2)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21
InChIInChI=1S/C28H35N9O2/c1-33-23(18-34-16-20(17-34)35-8-12-38-13-9-35)30-24-26(33)31-28(32-27(24)36-10-14-39-15-11-36)37-22-5-3-2-4-21(22)29-25(37)19-6-7-19/h2-5,19-20H,6-18H2,1H3
InChIKeySTLXMPFENJGOKO-UHFFFAOYSA-N
MW529.65 g/mol
LogP1.93
Rot. Bonds6

About 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine

4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine (PubChem CID 59606135) has the molecular formula C28H35N9O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
PubChem CID59606135
Molecular FormulaC28H35N9O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
SMILESCn1c(CN2CC(N3CCOCC3)C2)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21
InChIInChI=1S/C28H35N9O2/c1-33-23(18-34-16-20(17-34)35-8-12-38-13-9-35)30-24-26(33)31-28(32-27(24)36-10-14-39-15-11-36)37-22-5-3-2-4-21(22)29-25(37)19-6-7-19/h2-5,19-20H,6-18H2,1H3
InChIKeySTLXMPFENJGOKO-UHFFFAOYSA-N
XLogP1.93
TPSA89.60 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine
CID 59605946
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
4-[8-[(4-cyclobutylpiperazin-1-yl)methyl]-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 67492671
4-[8-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-9-methyl-2-(2-methylbenzimidazol-1-yl)purin-6-yl]morpholine
CID 90718796
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-(piperidin-1-ylmethyl)purin-6-yl]morpholine
CID 69087746
4-[9-methyl-2-(2-methylbenzimidazol-1-yl)-8-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]purin-6-yl]morpholine
CID 59605664
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
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-tert-butylpiperazin-1-yl)methyl]-2-(2-ethylbenzimidazol-1-yl)-9-methylpurin-6-yl]morpholine
CID 59605803

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?
The IUPAC name of 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine (CID 59606135) is 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine is Cn1c(CN2CC(N3CCOCC3)C2)nc2c(N3CCOCC3)nc(-n3c(C4CC4)nc4ccccc43)nc21.
What is the InChIKey of 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?
The InChIKey is STLXMPFENJGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O2/c1-33-23(18-34-16-20(17-34)35-8-12-38-13-9-35)30-24-26(33)31-28(32-27(24)36-10-14-39-15-11-36)37-22-5-3-2-4-21(22)29-25(37)19-6-7-19/h2-5,19-20H,6-18H2,1H3.
What are the key properties of 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine?
4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine has a molecular weight of 529.65 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclopropylbenzimidazol-1-yl)-9-methyl-8-[(3-morpholin-4-ylazetidin-1-yl)methyl]purin-6-yl]morpholine is sourced from PubChem (CID 59606135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).