(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol

C29H35ClF3N7O2 — CID 67776497

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol
SMILESCC(C)(NC[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C29H35ClF3N7O2/c1-28(2,37-12-15-9-22(25(42)24(15)41)40-6-5-17-26(34)35-13-36-27(17)40)16-7-14(8-16)3-4-23-38-20-10-18(29(31,32)33)19(30)11-21(20)39-23/h5-6,10-11,13-16,22,24-25,37,41-42H,3-4,7-9,12H2,1-2H3,(H,38,39)(H2,34,35,36)/t14?,15-,16?,22-,24-,25+/m1/s1
InChIKeyAKCJMASQXWHXSN-CBQQJDFDSA-N
MW606.09 g/mol
LogP4.87
Rot. Bonds8

About (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol (PubChem CID 67776497) has the molecular formula C29H35ClF3N7O2 and a molecular weight of 606.09 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol
PubChem CID67776497
Molecular FormulaC29H35ClF3N7O2
Molecular Weight606.09 g/mol
Exact Mass605.25
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol
SMILESCC(C)(NC[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C29H35ClF3N7O2/c1-28(2,37-12-15-9-22(25(42)24(15)41)40-6-5-17-26(34)35-13-36-27(17)40)16-7-14(8-16)3-4-23-38-20-10-18(29(31,32)33)19(30)11-21(20)39-23/h5-6,10-11,13-16,22,24-25,37,41-42H,3-4,7-9,12H2,1-2H3,(H,38,39)(H2,34,35,36)/t14?,15-,16?,22-,24-,25+/m1/s1
InChIKeyAKCJMASQXWHXSN-CBQQJDFDSA-N
XLogP4.87
TPSA137.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.09
LogP ≤ 54.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol (CID 67776497) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol is CC(C)(NC[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is AKCJMASQXWHXSN-CBQQJDFDSA-N. The full InChI is InChI=1S/C29H35ClF3N7O2/c1-28(2,37-12-15-9-22(25(42)24(15)41)40-6-5-17-26(34)35-13-36-27(17)40)16-7-14(8-16)3-4-23-38-20-10-18(29(31,32)33)19(30)11-21(20)39-23/h5-6,10-11,13-16,22,24-25,37,41-42H,3-4,7-9,12H2,1-2H3,(H,38,39)(H2,34,35,36)/t14?,15-,16?,22-,24-,25+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 606.09 g/mol, XLogP of 4.87, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[2-[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]propan-2-ylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67776497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).