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

C27H31ClF3N7O2 — CID 77353110

IUPAC3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
SMILESCN(CC1CC(n2ccc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C27H31ClF3N7O2/c1-37(11-14-8-21(24(40)23(14)39)38-5-4-16-25(32)33-12-34-26(16)38)15-6-13(7-15)2-3-22-35-19-9-17(27(29,30)31)18(28)10-20(19)36-22/h4-5,9-10,12-15,21,23-24,39-40H,2-3,6-8,11H2,1H3,(H,35,36)(H2,32,33,34)
InChIKeyODEJPGONXTWADJ-UHFFFAOYSA-N
MW578.04 g/mol
LogP4.19
Rot. Bonds7

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

3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol (PubChem CID 77353110) has the molecular formula C27H31ClF3N7O2 and a molecular weight of 578.04 g/mol. Its IUPAC name is 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
PubChem CID77353110
Molecular FormulaC27H31ClF3N7O2
Molecular Weight578.04 g/mol
Exact Mass577.22
IUPAC Name3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol
SMILESCN(CC1CC(n2ccc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(Cl)c(C(F)(F)F)cc3[nH]2)C1
InChIInChI=1S/C27H31ClF3N7O2/c1-37(11-14-8-21(24(40)23(14)39)38-5-4-16-25(32)33-12-34-26(16)38)15-6-13(7-15)2-3-22-35-19-9-17(27(29,30)31)18(28)10-20(19)36-22/h4-5,9-10,12-15,21,23-24,39-40H,2-3,6-8,11H2,1H3,(H,35,36)(H2,32,33,34)
InChIKeyODEJPGONXTWADJ-UHFFFAOYSA-N
XLogP4.19
TPSA129.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.04
LogP ≤ 54.19
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-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?
The IUPAC name of 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol (CID 77353110) is 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?
The canonical SMILES for 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol is CN(CC1CC(n2ccc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(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-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?
The InChIKey is ODEJPGONXTWADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N7O2/c1-37(11-14-8-21(24(40)23(14)39)38-5-4-16-25(32)33-12-34-26(16)38)15-6-13(7-15)2-3-22-35-19-9-17(27(29,30)31)18(28)10-20(19)36-22/h4-5,9-10,12-15,21,23-24,39-40H,2-3,6-8,11H2,1H3,(H,35,36)(H2,32,33,34).
What are the key properties of 3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol?
3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[[3-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol has a molecular weight of 578.04 g/mol, XLogP of 4.19, 7 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-[2-[5-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]ethyl]cyclobutyl]-methylamino]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 77353110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).