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

C30H32F2N6O4S2 — CID 90366369

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

(1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 90366369) has the molecular formula C30H32F2N6O4S2 and a molecular weight of 642.75 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 90366369
• Molecular Formula: C30H32F2N6O4S2
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.19
• IUPAC Name: (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: CS(=O)(=O)C[C@H]1C[C@@H](Nc2nc(NCc3c(F)cccc3F)nc(C3CC3)c2-c2nc3c(C4CC4)nccc3s2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C30H32F2N6O4S2/c1-44(41,42)13-16-11-20(27(40)26(16)39)35-28-22(29-36-25-21(43-29)9-10-33-24(25)15-7-8-15)23(14-5-6-14)37-30(38-28)34-12-17-18(31)3-2-4-19(17)32/h2-4,9-10,14-16,20,26-27,39-40H,5-8,11-13H2,1H3,(H2,34,35,37,38)/t16-,20-,26-,27+/m1/s1
• InChIKey: RNCWRDORQRKRFR-INIPFDLXSA-N
• XLogP: 4.36
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol (CID 90366369) is (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol is CS(=O)(=O)C[C@H]1C[C@@H](Nc2nc(NCc3c(F)cccc3F)nc(C3CC3)c2-c2nc3c(C4CC4)nccc3s2)[C@H](O)[C@@H]1O.

What is the InChIKey of (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

The InChIKey is RNCWRDORQRKRFR-INIPFDLXSA-N. The full InChI is InChI=1S/C30H32F2N6O4S2/c1-44(41,42)13-16-11-20(27(40)26(16)39)35-28-22(29-36-25-21(43-29)9-10-33-24(25)15-7-8-15)23(14-5-6-14)37-30(38-28)34-12-17-18(31)3-2-4-19(17)32/h2-4,9-10,14-16,20,26-27,39-40H,5-8,11-13H2,1H3,(H2,34,35,37,38)/t16-,20-,26-,27+/m1/s1.

What are the key properties of (1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 642.75 g/mol, XLogP of 4.36, 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-[[6-cyclopropyl-5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,6-difluorophenyl)methylamino]pyrimidin-4-yl]amino]-5-(methylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 90366369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).