(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 67775391

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
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CNCC2CC(c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H27ClF3N7O2/c26-16-7-18-17(6-15(16)25(27,28)29)34-23(35-18)12-3-11(4-12)8-31-9-13-5-19(21(38)20(13)37)36-2-1-14-22(30)32-10-33-24(14)36/h1-2,6-7,10-13,19-21,31,37-38H,3-5,8-9H2,(H,34,35)(H2,30,32,33)/t11?,12?,13-,19-,20-,21+/m1/s1
InChIKeyUHIUIGHWPONZRF-WWQVQLSXSA-N
MW549.99 g/mol
LogP3.63
Rot. Bonds6

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 67775391) 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 CID67775391
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
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H](CNCC2CC(c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C25H27ClF3N7O2/c26-16-7-18-17(6-15(16)25(27,28)29)34-23(35-18)12-3-11(4-12)8-31-9-13-5-19(21(38)20(13)37)36-2-1-14-22(30)32-10-33-24(14)36/h1-2,6-7,10-13,19-21,31,37-38H,3-5,8-9H2,(H,34,35)(H2,30,32,33)/t11?,12?,13-,19-,20-,21+/m1/s1
InChIKeyUHIUIGHWPONZRF-WWQVQLSXSA-N
XLogP3.63
TPSA137.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.99
LogP ≤ 53.63
H-Bond Donors ≤ 55
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 67775391) 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 Nc1ncnc2c1ccn2[C@@H]1C[C@H](CNCC2CC(c3nc4cc(Cl)c(C(F)(F)F)cc4[nH]3)C2)[C@@H](O)[C@H]1O.
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 UHIUIGHWPONZRF-WWQVQLSXSA-N. The full InChI is InChI=1S/C25H27ClF3N7O2/c26-16-7-18-17(6-15(16)25(27,28)29)34-23(35-18)12-3-11(4-12)8-31-9-13-5-19(21(38)20(13)37)36-2-1-14-22(30)32-10-33-24(14)36/h1-2,6-7,10-13,19-21,31,37-38H,3-5,8-9H2,(H,34,35)(H2,30,32,33)/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 3.63, 6 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-[[[3-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]methylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 67775391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).