(1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol

C37H53F3N6O3Si — CID 159438817

About (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol

(1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (PubChem CID 159438817) has the molecular formula C37H53F3N6O3Si and a molecular weight of 714.95 g/mol. Its IUPAC name is (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
• PubChem CID: 159438817
• Molecular Formula: C37H53F3N6O3Si
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.39
• IUPAC Name: (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
• SMILES: CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2n1COCC[Si](C)(C)C)CC1CC(n2ccc3c(CC4CC4)ncnc32)C(O)[C@@H]1O
• InChI: InChI=1S/C37H53F3N6O3Si/c1-24(2)44(21-26-19-32(35(48)34(26)47)45-15-13-28-30(18-25-9-10-25)41-22-42-36(28)45)14-7-6-8-33-43-29-12-11-27(37(38,39)40)20-31(29)46(33)23-49-16-17-50(3,4)5/h11-13,15,20,22,24-26,32,34-35,47-48H,6-10,14,16-19,21,23H2,1-5H3/t26?,32?,34-,35?/m1/s1
• InChIKey: ZAXFWRIUBTZCPK-QMQHVUHPSA-N
• XLogP: 7.08
• TPSA: 101.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?

The IUPAC name of (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol (CID 159438817) is (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is CC(C)N(CCCCc1nc2ccc(C(F)(F)F)cc2n1COCC[Si](C)(C)C)CC1CC(n2ccc3c(CC4CC4)ncnc32)C(O)[C@@H]1O.

What is the InChIKey of (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?

The InChIKey is ZAXFWRIUBTZCPK-QMQHVUHPSA-N. The full InChI is InChI=1S/C37H53F3N6O3Si/c1-24(2)44(21-26-19-32(35(48)34(26)47)45-15-13-28-30(18-25-9-10-25)41-22-42-36(28)45)14-7-6-8-33-43-29-12-11-27(37(38,39)40)20-31(29)46(33)23-49-16-17-50(3,4)5/h11-13,15,20,22,24-26,32,34-35,47-48H,6-10,14,16-19,21,23H2,1-5H3/t26?,32?,34-,35?/m1/s1.

What are the key properties of (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol?

(1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol has a molecular weight of 714.95 g/mol, XLogP of 7.08, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[4-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 159438817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).