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

C19H20F3N5O2S — CID 58570288

IUPACtrans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2CC[C@@H](O)C2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H20F3N5O2S/c1-9-14(17-26-10-4-2-3-5-13(10)30-17)16(25-11-6-7-12(28)15(11)29)27-18(24-9)23-8-19(20,21)22/h2-5,11-12,15,28-29H,6-8H2,1H3,(H2,23,24,25,27)/t11-,12-,15?/m1/s1
InChIKeyMZONSFUCRGRMPB-IQQIRFCMSA-N
MW439.46 g/mol
LogP3.33
Rot. Bonds5

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

trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 58570288) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
PubChem CID58570288
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC Nametrans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@@H]2CC[C@@H](O)C2O)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H20F3N5O2S/c1-9-14(17-26-10-4-2-3-5-13(10)30-17)16(25-11-6-7-12(28)15(11)29)27-18(24-9)23-8-19(20,21)22/h2-5,11-12,15,28-29H,6-8H2,1H3,(H2,23,24,25,27)/t11-,12-,15?/m1/s1
InChIKeyMZONSFUCRGRMPB-IQQIRFCMSA-N
XLogP3.33
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-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 trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The IUPAC name of trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 58570288) is trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol.
What is the SMILES notation for trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The canonical SMILES for trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2CC[C@@H](O)C2O)c1-c1nc2ccccc2s1.
What is the InChIKey of trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
The InChIKey is MZONSFUCRGRMPB-IQQIRFCMSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-9-14(17-26-10-4-2-3-5-13(10)30-17)16(25-11-6-7-12(28)15(11)29)27-18(24-9)23-8-19(20,21)22/h2-5,11-12,15,28-29H,6-8H2,1H3,(H2,23,24,25,27)/t11-,12-,15?/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol?
trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 439.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 58570288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).