(1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C28H31F3N6O4S2 — CID 122532250

IUPAC(1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(NC2C[C@H](C(C)(C)S(=O)(=O)c3ccccc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C28H31F3N6O4S2/c1-14-20(25-36-21-15(2)32-11-10-19(21)42-25)24(37-26(34-14)33-13-28(29,30)31)35-18-12-17(22(38)23(18)39)27(3,4)43(40,41)16-8-6-5-7-9-16/h5-11,17-18,22-23,38-39H,12-13H2,1-4H3,(H2,33,34,35,37)/t17-,18?,22+,23-/m0/s1
InChIKeyCOCBEIVTNLINHN-KAMBVDCMSA-N
MW636.72 g/mol
LogP4.51
Rot. Bonds8

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

(1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 122532250) has the molecular formula C28H31F3N6O4S2 and a molecular weight of 636.72 g/mol. Its IUPAC name is (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID122532250
Molecular FormulaC28H31F3N6O4S2
Molecular Weight636.72 g/mol
Exact Mass636.18
IUPAC Name(1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(NC2C[C@H](C(C)(C)S(=O)(=O)c3ccccc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C28H31F3N6O4S2/c1-14-20(25-36-21-15(2)32-11-10-19(21)42-25)24(37-26(34-14)33-13-28(29,30)31)35-18-12-17(22(38)23(18)39)27(3,4)43(40,41)16-8-6-5-7-9-16/h5-11,17-18,22-23,38-39H,12-13H2,1-4H3,(H2,33,34,35,37)/t17-,18?,22+,23-/m0/s1
InChIKeyCOCBEIVTNLINHN-KAMBVDCMSA-N
XLogP4.51
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.72
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)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,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 122532250) is (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(NC2C[C@H](C(C)(C)S(=O)(=O)c3ccccc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is COCBEIVTNLINHN-KAMBVDCMSA-N. The full InChI is InChI=1S/C28H31F3N6O4S2/c1-14-20(25-36-21-15(2)32-11-10-19(21)42-25)24(37-26(34-14)33-13-28(29,30)31)35-18-12-17(22(38)23(18)39)27(3,4)43(40,41)16-8-6-5-7-9-16/h5-11,17-18,22-23,38-39H,12-13H2,1-4H3,(H2,33,34,35,37)/t17-,18?,22+,23-/m0/s1.
What are the key properties of (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 636.72 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-3-[2-(benzenesulfonyl)propan-2-yl]-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 122532250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).