[(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol

C19H21F3N6OS — CID 58570493

IUPAC[(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@H]2CN[C@@H](CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H21F3N6OS/c1-10-15(17-27-13-4-2-3-5-14(13)30-17)16(26-11-6-12(8-29)23-7-11)28-18(25-10)24-9-19(20,21)22/h2-5,11-12,23,29H,6-9H2,1H3,(H2,24,25,26,28)/t11-,12-/m1/s1
InChIKeyVEPQXJONVRGHPX-VXGBXAGGSA-N
MW438.48 g/mol
LogP3.17
Rot. Bonds6

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

[(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol (PubChem CID 58570493) has the molecular formula C19H21F3N6OS and a molecular weight of 438.48 g/mol. Its IUPAC name is [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol
PubChem CID58570493
Molecular FormulaC19H21F3N6OS
Molecular Weight438.48 g/mol
Exact Mass438.14
IUPAC Name[(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol
SMILESCc1nc(NCC(F)(F)F)nc(N[C@H]2CN[C@@H](CO)C2)c1-c1nc2ccccc2s1
InChIInChI=1S/C19H21F3N6OS/c1-10-15(17-27-13-4-2-3-5-14(13)30-17)16(26-11-6-12(8-29)23-7-11)28-18(25-10)24-9-19(20,21)22/h2-5,11-12,23,29H,6-9H2,1H3,(H2,24,25,26,28)/t11-,12-/m1/s1
InChIKeyVEPQXJONVRGHPX-VXGBXAGGSA-N
XLogP3.17
TPSA94.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol (CID 58570493) is [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol is Cc1nc(NCC(F)(F)F)nc(N[C@H]2CN[C@@H](CO)C2)c1-c1nc2ccccc2s1.
What is the InChIKey of [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol?
The InChIKey is VEPQXJONVRGHPX-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H21F3N6OS/c1-10-15(17-27-13-4-2-3-5-14(13)30-17)16(26-11-6-12(8-29)23-7-11)28-18(25-10)24-9-19(20,21)22/h2-5,11-12,23,29H,6-9H2,1H3,(H2,24,25,26,28)/t11-,12-/m1/s1.
What are the key properties of [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol?
[(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol has a molecular weight of 438.48 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 58570493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).