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

C27H29F3N6O5S2 — CID 122532129

IUPAC(1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@]2(O)C[C@H](CS(C)(=O)=O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C27H29F3N6O5S2/c1-13(16-5-7-18(8-6-16)41-27(28,29)30)32-25-33-14(2)20(24-34-21-15(3)31-10-9-19(21)42-24)23(35-25)36-26(38)11-17(22(26)37)12-43(4,39)40/h5-10,13,17,22,37-38H,11-12H2,1-4H3,(H2,32,33,35,36)/t13-,17-,22-,26+/m1/s1
InChIKeyYRERUGOKCANPNF-SDYVHWAGSA-N
MW638.69 g/mol
LogP4.36
Rot. Bonds9

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

(1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol (PubChem CID 122532129) has the molecular formula C27H29F3N6O5S2 and a molecular weight of 638.69 g/mol. Its IUPAC name is (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol
PubChem CID122532129
Molecular FormulaC27H29F3N6O5S2
Molecular Weight638.69 g/mol
Exact Mass638.16
IUPAC Name(1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol
SMILESCc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@]2(O)C[C@H](CS(C)(=O)=O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C27H29F3N6O5S2/c1-13(16-5-7-18(8-6-16)41-27(28,29)30)32-25-33-14(2)20(24-34-21-15(3)31-10-9-19(21)42-24)23(35-25)36-26(38)11-17(22(26)37)12-43(4,39)40/h5-10,13,17,22,37-38H,11-12H2,1-4H3,(H2,32,33,35,36)/t13-,17-,22-,26+/m1/s1
InChIKeyYRERUGOKCANPNF-SDYVHWAGSA-N
XLogP4.36
TPSA159.45 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol?
The IUPAC name of (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol (CID 122532129) is (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol is Cc1nc(N[C@H](C)c2ccc(OC(F)(F)F)cc2)nc(N[C@]2(O)C[C@H](CS(C)(=O)=O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol?
The InChIKey is YRERUGOKCANPNF-SDYVHWAGSA-N. The full InChI is InChI=1S/C27H29F3N6O5S2/c1-13(16-5-7-18(8-6-16)41-27(28,29)30)32-25-33-14(2)20(24-34-21-15(3)31-10-9-19(21)42-24)23(35-25)36-26(38)11-17(22(26)37)12-43(4,39)40/h5-10,13,17,22,37-38H,11-12H2,1-4H3,(H2,32,33,35,36)/t13-,17-,22-,26+/m1/s1.
What are the key properties of (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol?
(1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol has a molecular weight of 638.69 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]pyrimidin-4-yl]amino]-3-(methylsulfonylmethyl)cyclobutane-1,2-diol is sourced from PubChem (CID 122532129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).