methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate

C23H27F3N6O4S — CID 58570749

About methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate

methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate (PubChem CID 58570749) has the molecular formula C23H27F3N6O4S and a molecular weight of 540.57 g/mol. Its IUPAC name is methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate
• PubChem CID: 58570749
• Molecular Formula: C23H27F3N6O4S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.18
• IUPAC Name: methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate
• SMILES: COC(=O)N(C)C[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C23H27F3N6O4S/c1-11-16(20-30-13-6-4-5-7-15(13)37-20)19(31-21(28-11)27-10-23(24,25)26)29-14-8-12(17(33)18(14)34)9-32(2)22(35)36-3/h4-7,12,14,17-18,33-34H,8-10H2,1-3H3,(H2,27,28,29,31)/t12-,14-,17-,18+/m1/s1
• InChIKey: WGQCOHCOCOVEEH-FOZNTRSISA-N
• XLogP: 3.26
• TPSA: 132.73 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	540.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate?

The IUPAC name of methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate (CID 58570749) is methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate.

What is the SMILES notation for methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate?

The canonical SMILES for methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate is COC(=O)N(C)C[C@H]1C[C@@H](Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O.

What is the InChIKey of methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate?

The InChIKey is WGQCOHCOCOVEEH-FOZNTRSISA-N. The full InChI is InChI=1S/C23H27F3N6O4S/c1-11-16(20-30-13-6-4-5-7-15(13)37-20)19(31-21(28-11)27-10-23(24,25)26)29-14-8-12(17(33)18(14)34)9-32(2)22(35)36-3/h4-7,12,14,17-18,33-34H,8-10H2,1-3H3,(H2,27,28,29,31)/t12-,14-,17-,18+/m1/s1.

What are the key properties of methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate?

methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate has a molecular weight of 540.57 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[(1R,2R,3S,4R)-4-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 58570749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).