(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C21H25F3N6O3S — CID 143945454

IUPAC(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)C(F)(F)F)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C21H25F3N6O3S/c1-9-14(18-28-15-10(2)25-7-5-13(15)34-18)17(29-19(26-9)27-11(3)21(22,23)24)30-20(33)6-4-12(8-31)16(20)32/h5,7,11-12,16,31-33H,4,6,8H2,1-3H3,(H2,26,27,29,30)/t11-,12-,16-,20-/m1/s1
InChIKeyLRKXSCRARSKKPO-VIIZEREPSA-N
MW498.53 g/mol
LogP2.99
Rot. Bonds6

About (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 143945454) has the molecular formula C21H25F3N6O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID143945454
Molecular FormulaC21H25F3N6O3S
Molecular Weight498.53 g/mol
Exact Mass498.17
IUPAC Name(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)C(F)(F)F)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C21H25F3N6O3S/c1-9-14(18-28-15-10(2)25-7-5-13(15)34-18)17(29-19(26-9)27-11(3)21(22,23)24)30-20(33)6-4-12(8-31)16(20)32/h5,7,11-12,16,31-33H,4,6,8H2,1-3H3,(H2,26,27,29,30)/t11-,12-,16-,20-/m1/s1
InChIKeyLRKXSCRARSKKPO-VIIZEREPSA-N
XLogP2.99
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol with MolForge

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Related Compounds

2-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]propanamide
CID 123915002
(1R,2R,3R)-1-[[2-[[(1S)-1-(2,6-difluorophenyl)-2,2,2-trifluoroethyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 162589537
3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,3,3,3-pentafluoropropylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123734093
1-[[2-[[cyclopropyl-(4-methylphenyl)methyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 90932942
3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(oxan-3-ylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123506925
1-[[2-(2-tert-butylsulfonylethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 123342507
1-[[2-(ethylamino)-6-methyl-5-(4-propyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91282323
(1S,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4-ethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143945884
N-benzyl-3-[[4-[[1,2-dihydroxy-3-(hydroxymethyl)cyclopentyl]amino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-2-yl]amino]-N-methylpropanamide
CID 123214313
3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 123357121
(1R,2R,3R)-1-[[2-(cyclopropylmethylamino)-5-(4,6-dimethyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 143946364
1-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(1-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-(hydroxymethyl)cyclopentane-1,2-diol
CID 91347096

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 143945454) is (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(N[C@H](C)C(F)(F)F)nc(N[C@@]2(O)CC[C@H](CO)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is LRKXSCRARSKKPO-VIIZEREPSA-N. The full InChI is InChI=1S/C21H25F3N6O3S/c1-9-14(18-28-15-10(2)25-7-5-13(15)34-18)17(29-19(26-9)27-11(3)21(22,23)24)30-20(33)6-4-12(8-31)16(20)32/h5,7,11-12,16,31-33H,4,6,8H2,1-3H3,(H2,26,27,29,30)/t11-,12-,16-,20-/m1/s1.
What are the key properties of (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 498.53 g/mol, XLogP of 2.99, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R)-3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 143945454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).