(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C27H29F3N6O3S — CID 53373871

IUPAC(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCc2c(F)cc(F)cc2F)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C27H29F3N6O3S/c1-11-20(25-35-21-12(2)31-6-5-19(21)40-25)24(34-18-9-15(27(3,4)39)22(37)23(18)38)36-26(33-11)32-10-14-16(29)7-13(28)8-17(14)30/h5-8,15,18,22-23,37-39H,9-10H2,1-4H3,(H2,32,33,34,36)/t15-,18+,22+,23-/m0/s1
InChIKeyAHXGPXIGRQZHSA-REIWIRAVSA-N
MW574.63 g/mol
LogP4.09
Rot. Bonds7

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

(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 53373871) has the molecular formula C27H29F3N6O3S and a molecular weight of 574.63 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID53373871
Molecular FormulaC27H29F3N6O3S
Molecular Weight574.63 g/mol
Exact Mass574.20
IUPAC Name(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCc2c(F)cc(F)cc2F)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C27H29F3N6O3S/c1-11-20(25-35-21-12(2)31-6-5-19(21)40-25)24(34-18-9-15(27(3,4)39)22(37)23(18)38)36-26(33-11)32-10-14-16(29)7-13(28)8-17(14)30/h5-8,15,18,22-23,37-39H,9-10H2,1-4H3,(H2,32,33,34,36)/t15-,18+,22+,23-/m0/s1
InChIKeyAHXGPXIGRQZHSA-REIWIRAVSA-N
XLogP4.09
TPSA136.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]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,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 53373871) is (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCc2c(F)cc(F)cc2F)nc(N[C@@H]2C[C@H](C(C)(C)O)[C@@H](O)[C@H]2O)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is AHXGPXIGRQZHSA-REIWIRAVSA-N. The full InChI is InChI=1S/C27H29F3N6O3S/c1-11-20(25-35-21-12(2)31-6-5-19(21)40-25)24(34-18-9-15(27(3,4)39)22(37)23(18)38)36-26(33-11)32-10-14-16(29)7-13(28)8-17(14)30/h5-8,15,18,22-23,37-39H,9-10H2,1-4H3,(H2,32,33,34,36)/t15-,18+,22+,23-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 574.63 g/mol, XLogP of 4.09, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-(2-hydroxypropan-2-yl)-5-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,4,6-trifluorophenyl)methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 53373871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).