(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol

C23H28F3N5O2S — CID 70919451

IUPAC(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)C(C)C)[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H28F3N5O2S/c1-11(2)19(33)14-8-13(9-16(14)32)29-20-18(21-30-15-6-4-5-7-17(15)34-21)12(3)28-22(31-20)27-10-23(24,25)26/h4-7,11,13-14,16,19,32-33H,8-10H2,1-3H3,(H2,27,28,29,31)/t13-,14+,16+,19?/m1/s1
InChIKeyRTLCPIUVFJBYPH-UBANZZBXSA-N
MW495.57 g/mol
LogP4.60
Rot. Bonds7

About (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol

(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol (PubChem CID 70919451) has the molecular formula C23H28F3N5O2S and a molecular weight of 495.57 g/mol. Its IUPAC name is (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol
PubChem CID70919451
Molecular FormulaC23H28F3N5O2S
Molecular Weight495.57 g/mol
Exact Mass495.19
IUPAC Name(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)C(C)C)[C@@H](O)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C23H28F3N5O2S/c1-11(2)19(33)14-8-13(9-16(14)32)29-20-18(21-30-15-6-4-5-7-17(15)34-21)12(3)28-22(31-20)27-10-23(24,25)26/h4-7,11,13-14,16,19,32-33H,8-10H2,1-3H3,(H2,27,28,29,31)/t13-,14+,16+,19?/m1/s1
InChIKeyRTLCPIUVFJBYPH-UBANZZBXSA-N
XLogP4.60
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol?
The IUPAC name of (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol (CID 70919451) is (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol.
What is the SMILES notation for (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol?
The canonical SMILES for (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](C(O)C(C)C)[C@@H](O)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol?
The InChIKey is RTLCPIUVFJBYPH-UBANZZBXSA-N. The full InChI is InChI=1S/C23H28F3N5O2S/c1-11(2)19(33)14-8-13(9-16(14)32)29-20-18(21-30-15-6-4-5-7-17(15)34-21)12(3)28-22(31-20)27-10-23(24,25)26/h4-7,11,13-14,16,19,32-33H,8-10H2,1-3H3,(H2,27,28,29,31)/t13-,14+,16+,19?/m1/s1.
What are the key properties of (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol?
(1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol has a molecular weight of 495.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(1-hydroxy-2-methylpropyl)cyclopentan-1-ol is sourced from PubChem (CID 70919451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).