(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C21H24F3N5O3S — CID 58570550

IUPAC(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@@H](C)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H24F3N5O3S/c1-9-15(19-28-12-5-3-4-6-14(12)33-19)18(27-13-7-11(8-30)16(31)17(13)32)29-20(25-9)26-10(2)21(22,23)24/h3-6,10-11,13,16-17,30-32H,7-8H2,1-2H3,(H2,25,26,27,29)/t10-,11+,13+,16+,17-/m0/s1
InChIKeyKHKOOFLGCPKJFR-SYZQSMTHSA-N
MW483.52 g/mol
LogP2.94
Rot. Bonds6

About (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570550) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570550
Molecular FormulaC21H24F3N5O3S
Molecular Weight483.52 g/mol
Exact Mass483.16
IUPAC Name(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1nc(N[C@@H](C)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C21H24F3N5O3S/c1-9-15(19-28-12-5-3-4-6-14(12)33-19)18(27-13-7-11(8-30)16(31)17(13)32)29-20(25-9)26-10(2)21(22,23)24/h3-6,10-11,13,16-17,30-32H,7-8H2,1-2H3,(H2,25,26,27,29)/t10-,11+,13+,16+,17-/m0/s1
InChIKeyKHKOOFLGCPKJFR-SYZQSMTHSA-N
XLogP2.94
TPSA123.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570550) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1nc(N[C@@H](C)C(F)(F)F)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is KHKOOFLGCPKJFR-SYZQSMTHSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c1-9-15(19-28-12-5-3-4-6-14(12)33-19)18(27-13-7-11(8-30)16(31)17(13)32)29-20(25-9)26-10(2)21(22,23)24/h3-6,10-11,13,16-17,30-32H,7-8H2,1-2H3,(H2,25,26,27,29)/t10-,11+,13+,16+,17-/m0/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 483.52 g/mol, XLogP of 2.94, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).