(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol

C27H32F3N7O — CID 166720191

IUPAC(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol
SMILESCN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C27H32F3N7O/c1-36(13-16-10-22(23(38)11-16)37-7-6-19-25(31)32-14-33-26(19)37)18-8-15(9-18)2-5-24-34-20-4-3-17(27(28,29)30)12-21(20)35-24/h3-4,6-7,12,14-16,18,22-23,38H,2,5,8-11,13H2,1H3,(H,34,35)(H2,31,32,33)/t15?,16-,18?,22+,23+/m0/s1
InChIKeyGHDHCXKRKISCOZ-BYCTZQFVSA-N
MW527.60 g/mol
LogP4.56
Rot. Bonds7

About (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol

(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol (PubChem CID 166720191) has the molecular formula C27H32F3N7O and a molecular weight of 527.60 g/mol. Its IUPAC name is (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol
PubChem CID166720191
Molecular FormulaC27H32F3N7O
Molecular Weight527.60 g/mol
Exact Mass527.26
IUPAC Name(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol
SMILESCN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C27H32F3N7O/c1-36(13-16-10-22(23(38)11-16)37-7-6-19-25(31)32-14-33-26(19)37)18-8-15(9-18)2-5-24-34-20-4-3-17(27(28,29)30)12-21(20)35-24/h3-4,6-7,12,14-16,18,22-23,38H,2,5,8-11,13H2,1H3,(H,34,35)(H2,31,32,33)/t15?,16-,18?,22+,23+/m0/s1
InChIKeyGHDHCXKRKISCOZ-BYCTZQFVSA-N
XLogP4.56
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol?
The IUPAC name of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol (CID 166720191) is (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol is CN(C[C@@H]1C[C@@H](O)[C@H](n2ccc3c(N)ncnc32)C1)C1CC(CCc2nc3ccc(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol?
The InChIKey is GHDHCXKRKISCOZ-BYCTZQFVSA-N. The full InChI is InChI=1S/C27H32F3N7O/c1-36(13-16-10-22(23(38)11-16)37-7-6-19-25(31)32-14-33-26(19)37)18-8-15(9-18)2-5-24-34-20-4-3-17(27(28,29)30)12-21(20)35-24/h3-4,6-7,12,14-16,18,22-23,38H,2,5,8-11,13H2,1H3,(H,34,35)(H2,31,32,33)/t15?,16-,18?,22+,23+/m0/s1.
What are the key properties of (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol?
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol has a molecular weight of 527.60 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[[methyl-[3-[2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]amino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 166720191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).