(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol

C28H30F2N6O4S2 — CID 53375175

About (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 53375175) has the molecular formula C28H30F2N6O4S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)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)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 53375175
• Molecular Formula: C28H30F2N6O4S2
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.17
• IUPAC Name: (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: Cc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1
• InChI: InChI=1S/C28H30F2N6O4S2/c1-13-21(27-35-23-20(41-27)8-9-31-22(23)14-6-7-14)26(34-19-10-15(12-42(2,39)40)24(37)25(19)38)36-28(33-13)32-11-16-17(29)4-3-5-18(16)30/h3-5,8-9,14-15,19,24-25,37-38H,6-7,10-12H2,1-2H3,(H2,32,33,34,36)/t15-,19-,24-,25+/m1/s1
• InChIKey: ATDKSASAYFPCLG-UPJKVDIBSA-N
• XLogP: 3.79
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)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)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol (CID 53375175) is (1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)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)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)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)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol is Cc1nc(NCc2c(F)cccc2F)nc(N[C@@H]2C[C@H](CS(C)(=O)=O)[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)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

The InChIKey is ATDKSASAYFPCLG-UPJKVDIBSA-N. The full InChI is InChI=1S/C28H30F2N6O4S2/c1-13-21(27-35-23-20(41-27)8-9-31-22(23)14-6-7-14)26(34-19-10-15(12-42(2,39)40)24(37)25(19)38)36-28(33-13)32-11-16-17(29)4-3-5-18(16)30/h3-5,8-9,14-15,19,24-25,37-38H,6-7,10-12H2,1-2H3,(H2,32,33,34,36)/t15-,19-,24-,25+/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)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 616.72 g/mol, XLogP of 3.79, 9 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)-2-[(2,6-difluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 53375175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).