(2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol

C34H49N7O3 — CID 86272338

IUPAC(2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
SMILESCC(C)c1cn([C@@H]2O[C@H](CN(C(C)C)C3CC(CCc4nc5ccc(C(C)(C)C)cc5[nH]4)C3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C34H49N7O3/c1-18(2)23-15-41(32-28(23)31(35)36-17-37-32)33-30(43)29(42)26(44-33)16-40(19(3)4)22-12-20(13-22)8-11-27-38-24-10-9-21(34(5,6)7)14-25(24)39-27/h9-10,14-15,17-20,22,26,29-30,33,42-43H,8,11-13,16H2,1-7H3,(H,38,39)(H2,35,36,37)/t20?,22?,26-,29-,30-,33-/m1/s1
InChIKeyOFPWJRPECMLVFQ-CCRVSVODSA-N
MW603.81 g/mol
LogP5.05
Rot. Bonds9

About (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol (PubChem CID 86272338) has the molecular formula C34H49N7O3 and a molecular weight of 603.81 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
PubChem CID86272338
Molecular FormulaC34H49N7O3
Molecular Weight603.81 g/mol
Exact Mass603.39
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
SMILESCC(C)c1cn([C@@H]2O[C@H](CN(C(C)C)C3CC(CCc4nc5ccc(C(C)(C)C)cc5[nH]4)C3)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIInChI=1S/C34H49N7O3/c1-18(2)23-15-41(32-28(23)31(35)36-17-37-32)33-30(43)29(42)26(44-33)16-40(19(3)4)22-12-20(13-22)8-11-27-38-24-10-9-21(34(5,6)7)14-25(24)39-27/h9-10,14-15,17-20,22,26,29-30,33,42-43H,8,11-13,16H2,1-7H3,(H,38,39)(H2,35,36,37)/t20?,22?,26-,29-,30-,33-/m1/s1
InChIKeyOFPWJRPECMLVFQ-CCRVSVODSA-N
XLogP5.05
TPSA138.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol with MolForge

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Launch Full Analysis

Related Compounds

2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]-5-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 123213882
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 77352565
(4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 73294775
2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 118684712
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol
CID 77352661
(1R,2S,3R,5R)-3-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]cyclopentane-1,2-diol
CID 118898684
bis((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol);bis((2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]oxolane-3,4-diol);(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 162281555
2-(6-aminopurin-9-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123710036
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[6-(1,1-difluoroethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 90244987
4-(6-aminopurin-9-yl)-2-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolan-3-ol
CID 123677068
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-ethylamino]methyl]oxolane-3,4-diol
CID 67773746
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[propan-2-yl-[3-[2-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]oxolane-3,4-diol
CID 77353167

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol (CID 86272338) is (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol is CC(C)c1cn([C@@H]2O[C@H](CN(C(C)C)C3CC(CCc4nc5ccc(C(C)(C)C)cc5[nH]4)C3)[C@@H](O)[C@H]2O)c2ncnc(N)c12.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?
The InChIKey is OFPWJRPECMLVFQ-CCRVSVODSA-N. The full InChI is InChI=1S/C34H49N7O3/c1-18(2)23-15-41(32-28(23)31(35)36-17-37-32)33-30(43)29(42)26(44-33)16-40(19(3)4)22-12-20(13-22)8-11-27-38-24-10-9-21(34(5,6)7)14-25(24)39-27/h9-10,14-15,17-20,22,26,29-30,33,42-43H,8,11-13,16H2,1-7H3,(H,38,39)(H2,35,36,37)/t20?,22?,26-,29-,30-,33-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol has a molecular weight of 603.81 g/mol, XLogP of 5.05, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-5-propan-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 86272338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).