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

C26H33F3N6O4S2 — CID 90944261

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

N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide (PubChem CID 90944261) has the molecular formula C26H33F3N6O4S2 and a molecular weight of 614.72 g/mol. Its IUPAC name is N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide
• PubChem CID: 90944261
• Molecular Formula: C26H33F3N6O4S2
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.20
• IUPAC Name: N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide
• SMILES: Cc1nc(NCC(F)(F)F)nc(NCC2(O)CCC(CN(CC3CC3)S(C)(=O)=O)C2O)c1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H33F3N6O4S2/c1-15-20(23-33-18-5-3-4-6-19(18)40-23)22(34-24(32-15)31-14-26(27,28)29)30-13-25(37)10-9-17(21(25)36)12-35(41(2,38)39)11-16-7-8-16/h3-6,16-17,21,36-37H,7-14H2,1-2H3,(H2,30,31,32,34)
• InChIKey: PMQFMONCUIQUBZ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 140.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide (CID 90944261) is N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide.

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

The canonical SMILES for N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide is Cc1nc(NCC(F)(F)F)nc(NCC2(O)CCC(CN(CC3CC3)S(C)(=O)=O)C2O)c1-c1nc2ccccc2s1.

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

The InChIKey is PMQFMONCUIQUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O4S2/c1-15-20(23-33-18-5-3-4-6-19(18)40-23)22(34-24(32-15)31-14-26(27,28)29)30-13-25(37)10-9-17(21(25)36)12-35(41(2,38)39)11-16-7-8-16/h3-6,16-17,21,36-37H,7-14H2,1-2H3,(H2,30,31,32,34).

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

N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide has a molecular weight of 614.72 g/mol, XLogP of 3.62, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]methyl]-2,3-dihydroxycyclopentyl]methyl]-N-(cyclopropylmethyl)methanesulfonamide is sourced from PubChem (CID 90944261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).