(1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C31H42N6O2 — CID 118280951

About (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 118280951) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
• PubChem CID: 118280951
• Molecular Formula: C31H42N6O2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.34
• IUPAC Name: (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
• SMILES: Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4ccc(C(C)(C)C)cc4[nH]3)C2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C31H42N6O2/c1-18-23-10-11-37(30(23)33-17-32-18)26-14-20(28(38)29(26)39)16-36(5)22-12-19(13-22)6-9-27-34-24-8-7-21(31(2,3)4)15-25(24)35-27/h7-8,10-11,15,17,19-20,22,26,28-29,38-39H,6,9,12-14,16H2,1-5H3,(H,34,35)/t19?,20-,22?,26-,28-,29+/m1/s1
• InChIKey: MXBBWLNDVUYPLQ-XVBAASRJSA-N
• XLogP: 4.54
• TPSA: 103.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The IUPAC name of (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 118280951) is (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

What is the SMILES notation for (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The canonical SMILES for (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Cc1ncnc2c1ccn2[C@@H]1C[C@H](CN(C)C2CC(CCc3nc4ccc(C(C)(C)C)cc4[nH]3)C2)[C@@H](O)[C@H]1O.

What is the InChIKey of (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

The InChIKey is MXBBWLNDVUYPLQ-XVBAASRJSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-18-23-10-11-37(30(23)33-17-32-18)26-14-20(28(38)29(26)39)16-36(5)22-12-19(13-22)6-9-27-34-24-8-7-21(31(2,3)4)15-25(24)35-27/h7-8,10-11,15,17,19-20,22,26,28-29,38-39H,6,9,12-14,16H2,1-5H3,(H,34,35)/t19?,20-,22?,26-,28-,29+/m1/s1.

What are the key properties of (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?

(1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 530.72 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5R)-3-[[[3-[2-(6-tert-butyl-1H-benzimidazol-2-yl)ethyl]cyclobutyl]-methylamino]methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 118280951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).