(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol

C35H33F5N6O4S2 — CID 90366484

About (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol (PubChem CID 90366484) has the molecular formula C35H33F5N6O4S2 and a molecular weight of 760.81 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
• PubChem CID: 90366484
• Molecular Formula: C35H33F5N6O4S2
• Molecular Weight: 760.81 g/mol
• Exact Mass: 760.19
• IUPAC Name: (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
• SMILES: Cc1nc(N[C@H](C)c2c(F)c(F)c(C)c(F)c2F)nc(N[C@@H]2C[C@H](CS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
• InChI: InChI=1S/C35H33F5N6O4S2/c1-14-25(37)27(39)23(28(40)26(14)38)15(2)42-35-43-16(3)24(34-45-30-22(51-34)10-11-41-29(30)17-4-5-17)33(46-35)44-21-12-18(31(47)32(21)48)13-52(49,50)20-8-6-19(36)7-9-20/h6-11,15,17-18,21,31-32,47-48H,4-5,12-13H2,1-3H3,(H2,42,43,44,46)/t15-,18-,21-,31-,32+/m1/s1
• InChIKey: JFPVHEZOXPWPPQ-PFBVYIMMSA-N
• XLogP: 6.51
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol (CID 90366484) is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol is Cc1nc(N[C@H](C)c2c(F)c(F)c(C)c(F)c2F)nc(N[C@@H]2C[C@H](CS(=O)(=O)c3ccc(F)cc3)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1.

What is the InChIKey of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?

The InChIKey is JFPVHEZOXPWPPQ-PFBVYIMMSA-N. The full InChI is InChI=1S/C35H33F5N6O4S2/c1-14-25(37)27(39)23(28(40)26(14)38)15(2)42-35-43-16(3)24(34-45-30-22(51-34)10-11-41-29(30)17-4-5-17)33(46-35)44-21-12-18(31(47)32(21)48)13-52(49,50)20-8-6-19(36)7-9-20/h6-11,15,17-18,21,31-32,47-48H,4-5,12-13H2,1-3H3,(H2,42,43,44,46)/t15-,18-,21-,31-,32+/m1/s1.

What are the key properties of (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol has a molecular weight of 760.81 g/mol, XLogP of 6.51, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-6-methyl-2-[[(1R)-1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethyl]amino]pyrimidin-4-yl]amino]-5-[(4-fluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 90366484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).