(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol

C28H31ClF2N6O2S — CID 167460853

IUPAC(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol
SMILESNc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1C[C@H](C2CCN(CC(F)F)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H31ClF2N6O2S/c29-28-34-25(32)22-19(27-33-17(14-40-27)10-15-4-2-1-3-5-15)12-37(26(22)35-28)20-11-18(23(38)24(20)39)16-6-8-36(9-7-16)13-21(30)31/h1-5,12,14,16,18,20-21,23-24,38-39H,6-11,13H2,(H2,32,34,35)/t18-,20-,23-,24+/m1/s1
InChIKeyYECLNKHUAZFTEU-ILEGPTGMSA-N
MW589.11 g/mol
LogP4.64
Rot. Bonds7

About (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol (PubChem CID 167460853) has the molecular formula C28H31ClF2N6O2S and a molecular weight of 589.11 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol
PubChem CID167460853
Molecular FormulaC28H31ClF2N6O2S
Molecular Weight589.11 g/mol
Exact Mass588.19
IUPAC Name(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol
SMILESNc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1C[C@H](C2CCN(CC(F)F)CC2)[C@@H](O)[C@H]1O
InChIInChI=1S/C28H31ClF2N6O2S/c29-28-34-25(32)22-19(27-33-17(14-40-27)10-15-4-2-1-3-5-15)12-37(26(22)35-28)20-11-18(23(38)24(20)39)16-6-8-36(9-7-16)13-21(30)31/h1-5,12,14,16,18,20-21,23-24,38-39H,6-11,13H2,(H2,32,34,35)/t18-,20-,23-,24+/m1/s1
InChIKeyYECLNKHUAZFTEU-ILEGPTGMSA-N
XLogP4.64
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.11
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol with MolForge

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Related Compounds

(1R,2S,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol;hydrochloride
CID 118719439
(1S,2R,3S,5R)-3-(1-hydroxy-1-methyl-ethyl)-5-[[6-methyl-5-(4-methylthiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 53373871
(1S,2R,3S,5R)-3-(1-hydroxy-1-methyl-ethyl)-5-[[6-methyl-5-(4-methylthiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 68269373
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[2-[(2-methyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 73670174
(1R,2S,3R,5R)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-phenyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 118462026
(1R,2S,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 118719443
(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(2,6-dimethyl-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(fluoromethyl)cyclopentane-1,2-diol
CID 73669170
Step 6b: ((3aR,4R,6R,6aS)-2,2-dimethyl-6-((2-(methylthio)-5-(thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl)amino)tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)methanol (9)
CID 73670008
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-2-[(3-fluoro-4-pyridinyl)amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 73670516
(1R,2S,3R,5S)-3-[[5-(1,3-benzothiazol-2-yl)-2-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyrimidin-1-ium-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 137554269
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3-benzothiazol-5-yl)ethyl]cyclopentane-1,2-diol
CID 166632843
(1R,2S,3R,5S)-3-[[2-[(2,6-dimethyl-4-pyridinyl)amino]-5-(4-methyl-1,3-thiazol-2-yl)pyrimidin-4-yl]amino]-5-(2-hydroxypropan-2-yl)cyclopentane-1,2-diol
CID 73670016

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol (CID 167460853) is (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol is Nc1nc(Cl)nc2c1c(-c1nc(Cc3ccccc3)cs1)cn2[C@@H]1C[C@H](C2CCN(CC(F)F)CC2)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol?
The InChIKey is YECLNKHUAZFTEU-ILEGPTGMSA-N. The full InChI is InChI=1S/C28H31ClF2N6O2S/c29-28-34-25(32)22-19(27-33-17(14-40-27)10-15-4-2-1-3-5-15)12-37(26(22)35-28)20-11-18(23(38)24(20)39)16-6-8-36(9-7-16)13-21(30)31/h1-5,12,14,16,18,20-21,23-24,38-39H,6-11,13H2,(H2,32,34,35)/t18-,20-,23-,24+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol has a molecular weight of 589.11 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)-2-chloropyrrolo[2,3-d]pyrimidin-7-yl]-5-[1-(2,2-difluoroethyl)piperidin-4-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 167460853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).