(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol

C29H31FN6O4S2 — CID 163535050

About (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol

(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol (PubChem CID 163535050) has the molecular formula C29H31FN6O4S2 and a molecular weight of 610.74 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol
• PubChem CID: 163535050
• Molecular Formula: C29H31FN6O4S2
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.18
• IUPAC Name: (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol
• SMILES: Cc1cc(S(=O)(=O)C2[C@H]3C[C@@H](Nc4nc(NCC5CC5)nc(C)c4-c4nc5c(C)nccc5s4)[C@H](O)[C@@]23O)ccc1F
• InChI: InChI=1S/C29H31FN6O4S2/c1-13-10-17(6-7-19(13)30)42(39,40)25-18-11-20(24(37)29(18,25)38)34-26-22(14(2)33-28(36-26)32-12-16-4-5-16)27-35-23-15(3)31-9-8-21(23)41-27/h6-10,16,18,20,24-25,37-38H,4-5,11-12H2,1-3H3,(H2,32,33,34,36)/t18-,20-,24+,25?,29-/m1/s1
• InChIKey: DWFMESMIQPMLIP-USUOITNTSA-N
• XLogP: 3.78
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol (CID 163535050) is (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol is Cc1cc(S(=O)(=O)C2[C@H]3C[C@@H](Nc4nc(NCC5CC5)nc(C)c4-c4nc5c(C)nccc5s4)[C@H](O)[C@@]23O)ccc1F.

What is the InChIKey of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol?

The InChIKey is DWFMESMIQPMLIP-USUOITNTSA-N. The full InChI is InChI=1S/C29H31FN6O4S2/c1-13-10-17(6-7-19(13)30)42(39,40)25-18-11-20(24(37)29(18,25)38)34-26-22(14(2)33-28(36-26)32-12-16-4-5-16)27-35-23-15(3)31-9-8-21(23)41-27/h6-10,16,18,20,24-25,37-38H,4-5,11-12H2,1-3H3,(H2,32,33,34,36)/t18-,20-,24+,25?,29-/m1/s1.

What are the key properties of (1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol?

(1R,2S,3R,5S)-3-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol has a molecular weight of 610.74 g/mol, XLogP of 3.78, 8 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-[[2-(cyclopropylmethylamino)-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-6-(4-fluoro-3-methylphenyl)sulfonylbicyclo[3.1.0]hexane-1,2-diol is sourced from PubChem (CID 163535050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).