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 77353052

IUPAC3-(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(CC1CC(n2ccc3c(N)ncnc32)C(O)C1O)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)
InChIKeyVTATZTWDYXBGSJ-UHFFFAOYSA-N
MW549.99 g/mol
LogP3.72
Rot. Bonds5

About 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

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 77353052) has the molecular formula C25H27ClF3N7O2 and a molecular weight of 549.99 g/mol. Its IUPAC name is 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 Name3-(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 CID77353052
Molecular FormulaC25H27ClF3N7O2
Molecular Weight549.99 g/mol
Exact Mass549.19
IUPAC Name3-(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(CC1CC(n2ccc3c(N)ncnc32)C(O)C1O)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)
InChIKeyVTATZTWDYXBGSJ-UHFFFAOYSA-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

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Related Compounds

(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-propan-2-ylamino]methyl]oxolane-3,4-diol
CID 67774016
(2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-((((1r,3S)-3-(2-(5-chloro-6-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol
CID 137529653
(1R,2S,3R,5R)-3-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-5-(((3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(methyl)amino)methyl)cyclopentane-1,2-diol
CID 67774322
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-benzimidazol-5-yl)ethyl]cyclopentane-1,2-diol
CID 166630475
3-[6-[[1-(3-Chlorophenyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(fluoromethyl)cyclopentane-1,2-diol
CID 44215859
3-[6-[[1-(5-Chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(fluoromethyl)cyclopentane-1,2-diol
CID 44215862
(1S,2R,3S,5R)-3-methyl-5-[6-[[(3S)-1-[5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 18725658
(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-propan-2-ylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 57388457
(1S,2R,3R,5R)-3-[[4-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl-methylamino]methyl]-5-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 57388495
(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[propan-2-yl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
CID 57388496
(1R,2S,3R,5R)-3-[4-(cyclopropylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[methyl-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]butyl]amino]methyl]cyclopentane-1,2-diol
CID 57388497
N-(4-(6-chloro-5-(trifluoromethyl)-1H-benzo[d]imidazol-2-yl)butyl)-N-(((1R,2R,3S,4R)-4-(4-(cyclopropylamino)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl)methyl)methanesulfonamide hydrochloride
CID 57388539

Frequently Asked Questions

What is the IUPAC name of 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 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 77353052) is 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 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 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(CC1CC(n2ccc3c(N)ncnc32)C(O)C1O)C1CC(c2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1.
What is the InChIKey of 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-UHFFFAOYSA-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).
What are the key properties of 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?
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 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 77353052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).