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

C26H27F3N6O3S — CID 58570375

IUPAC(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(N[C@@H](c2ccccc2)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H27F3N6O3S/c1-12-18(24-33-19-13(2)30-9-8-17(19)39-24)23(32-16-10-15(11-36)20(37)21(16)38)35-25(31-12)34-22(26(27,28)29)14-6-4-3-5-7-14/h3-9,15-16,20-22,36-38H,10-11H2,1-2H3,(H2,31,32,34,35)/t15-,16-,20-,21+,22+/m1/s1
InChIKeyZXIHEZAMYPQGCT-DEVGUOQJSA-N
MW560.60 g/mol
LogP4.00
Rot. Bonds7

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

(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570375) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570375
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Name(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(N[C@@H](c2ccccc2)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H27F3N6O3S/c1-12-18(24-33-19-13(2)30-9-8-17(19)39-24)23(32-16-10-15(11-36)20(37)21(16)38)35-25(31-12)34-22(26(27,28)29)14-6-4-3-5-7-14/h3-9,15-16,20-22,36-38H,10-11H2,1-2H3,(H2,31,32,34,35)/t15-,16-,20-,21+,22+/m1/s1
InChIKeyZXIHEZAMYPQGCT-DEVGUOQJSA-N
XLogP4.00
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.60
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570375) is (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(N[C@@H](c2ccccc2)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is ZXIHEZAMYPQGCT-DEVGUOQJSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-12-18(24-33-19-13(2)30-9-8-17(19)39-24)23(32-16-10-15(11-36)20(37)21(16)38)35-25(31-12)34-22(26(27,28)29)14-6-4-3-5-7-14/h3-9,15-16,20-22,36-38H,10-11H2,1-2H3,(H2,31,32,34,35)/t15-,16-,20-,21+,22+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 560.60 g/mol, XLogP of 4.00, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).