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

C26H28F3N7O4S — CID 53375072

IUPAC(1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(N)nccc2s1
InChIInChI=1S/C26H28F3N7O4S/c1-11(13-3-5-15(6-4-13)40-26(27,28)29)32-25-33-12(2)18(24-35-19-17(41-24)7-8-31-22(19)30)23(36-25)34-16-9-14(10-37)20(38)21(16)39/h3-8,11,14,16,20-21,37-39H,9-10H2,1-2H3,(H2,30,31)(H2,32,33,34,36)/t11-,14-,16-,20-,21+/m1/s1
InChIKeyFNNVJISGGIXAPY-HRFIWYMSSA-N
MW591.62 g/mol
LogP3.63
Rot. Bonds8

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

(1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 53375072) has the molecular formula C26H28F3N7O4S and a molecular weight of 591.62 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID53375072
Molecular FormulaC26H28F3N7O4S
Molecular Weight591.62 g/mol
Exact Mass591.19
IUPAC Name(1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(N)nccc2s1
InChIInChI=1S/C26H28F3N7O4S/c1-11(13-3-5-15(6-4-13)40-26(27,28)29)32-25-33-12(2)18(24-35-19-17(41-24)7-8-31-22(19)30)23(36-25)34-16-9-14(10-37)20(38)21(16)39/h3-8,11,14,16,20-21,37-39H,9-10H2,1-2H3,(H2,30,31)(H2,32,33,34,36)/t11-,14-,16-,20-,21+/m1/s1
InChIKeyFNNVJISGGIXAPY-HRFIWYMSSA-N
XLogP3.63
TPSA171.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 53.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 53375072) is (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(N)nccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is FNNVJISGGIXAPY-HRFIWYMSSA-N. The full InChI is InChI=1S/C26H28F3N7O4S/c1-11(13-3-5-15(6-4-13)40-26(27,28)29)32-25-33-12(2)18(24-35-19-17(41-24)7-8-31-22(19)30)23(36-25)34-16-9-14(10-37)20(38)21(16)39/h3-8,11,14,16,20-21,37-39H,9-10H2,1-2H3,(H2,30,31)(H2,32,33,34,36)/t11-,14-,16-,20-,21+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 591.62 g/mol, XLogP of 3.63, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(4-amino-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 53375072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).