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

C25H27ClF3N7O2 — CID 67775393

IUPAC(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
SMILESCN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C25H27ClF3N7O2/c1-35(9-12-6-19(21(38)20(12)37)36-3-2-14-22(30)31-10-32-24(14)36)13-4-11(5-13)23-33-17-7-15(25(27,28)29)16(26)8-18(17)34-23/h2-3,7-8,10-13,19-21,37-38H,4-6,9H2,1H3,(H,33,34)(H2,30,31,32)/t11?,12-,13?,19-,20-,21+/m1/s1
InChIKeyVTATZTWDYXBGSJ-SNCDATCWSA-N
MW549.99 g/mol
LogP3.72
Rot. Bonds5

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

(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol (PubChem CID 67775393) has the molecular formula C25H27ClF3N7O2 and a molecular weight of 549.99 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
PubChem CID67775393
Molecular FormulaC25H27ClF3N7O2
Molecular Weight549.99 g/mol
Exact Mass549.19
IUPAC Name(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
SMILESCN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C25H27ClF3N7O2/c1-35(9-12-6-19(21(38)20(12)37)36-3-2-14-22(30)31-10-32-24(14)36)13-4-11(5-13)23-33-17-7-15(25(27,28)29)16(26)8-18(17)34-23/h2-3,7-8,10-13,19-21,37-38H,4-6,9H2,1H3,(H,33,34)(H2,30,31,32)/t11?,12-,13?,19-,20-,21+/m1/s1
InChIKeyVTATZTWDYXBGSJ-SNCDATCWSA-N
XLogP3.72
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol (CID 67775393) is (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]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-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol is CN(C[C@H]1C[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(c2nc3cc(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-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is VTATZTWDYXBGSJ-SNCDATCWSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2/c1-35(9-12-6-19(21(38)20(12)37)36-3-2-14-22(30)31-10-32-24(14)36)13-4-11(5-13)23-33-17-7-15(25(27,28)29)16(26)8-18(17)34-23/h2-3,7-8,10-13,19-21,37-38H,4-6,9H2,1H3,(H,33,34)(H2,30,31,32)/t11?,12-,13?,19-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 549.99 g/mol, XLogP of 3.72, 5 rotatable bonds, 4 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-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67775393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).