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

C24H29F3N6O3S — CID 58570228

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

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol (PubChem CID 58570228) has the molecular formula C24H29F3N6O3S and a molecular weight of 538.60 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol
• PubChem CID: 58570228
• Molecular Formula: C24H29F3N6O3S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.20
• IUPAC Name: (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CN3CCOCC3)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C24H29F3N6O3S/c1-13-18(22-31-15-4-2-3-5-17(15)37-22)21(32-23(29-13)28-12-24(25,26)27)30-16-10-14(19(34)20(16)35)11-33-6-8-36-9-7-33/h2-5,14,16,19-20,34-35H,6-12H2,1H3,(H2,28,29,30,32)/t14-,16-,19-,20+/m1/s1
• InChIKey: QEVAPGAMGCWZHR-FCNFAXOHSA-N
• XLogP: 2.89
• TPSA: 115.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol (CID 58570228) is (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol is Cc1nc(NCC(F)(F)F)nc(N[C@@H]2C[C@H](CN3CCOCC3)[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-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol?

The InChIKey is QEVAPGAMGCWZHR-FCNFAXOHSA-N. The full InChI is InChI=1S/C24H29F3N6O3S/c1-13-18(22-31-15-4-2-3-5-17(15)37-22)21(32-23(29-13)28-12-24(25,26)27)30-16-10-14(19(34)20(16)35)11-33-6-8-36-9-7-33/h2-5,14,16,19-20,34-35H,6-12H2,1H3,(H2,28,29,30,32)/t14-,16-,19-,20+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol has a molecular weight of 538.60 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 10 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-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-5-(morpholin-4-ylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).