3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol

C30H34F2N6O4S2 — CID 77446662

About 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol

3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol (PubChem CID 77446662) has the molecular formula C30H34F2N6O4S2 and a molecular weight of 644.77 g/mol. Its IUPAC name is 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol
• PubChem CID: 77446662
• Molecular Formula: C30H34F2N6O4S2
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.21
• IUPAC Name: 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol
• SMILES: CCS(=O)(=O)CC1CC(Nc2nc(NC(C)c3c(F)cccc3F)nc(C)c2-c2nc3c(C4CC4)nccc3s2)C(O)C1O
• InChI: InChI=1S/C30H34F2N6O4S2/c1-4-44(41,42)13-17-12-20(27(40)26(17)39)36-28-23(29-37-25-21(43-29)10-11-33-24(25)16-8-9-16)15(3)35-30(38-28)34-14(2)22-18(31)6-5-7-19(22)32/h5-7,10-11,14,16-17,20,26-27,39-40H,4,8-9,12-13H2,1-3H3,(H2,34,35,36,38)
• InChIKey: MNMYOWHDOGJEDS-UHFFFAOYSA-N
• XLogP: 4.74
• 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	644.77
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

The IUPAC name of 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol (CID 77446662) is 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol.

What is the SMILES notation for 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

The canonical SMILES for 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol is CCS(=O)(=O)CC1CC(Nc2nc(NC(C)c3c(F)cccc3F)nc(C)c2-c2nc3c(C4CC4)nccc3s2)C(O)C1O.

What is the InChIKey of 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

The InChIKey is MNMYOWHDOGJEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O4S2/c1-4-44(41,42)13-17-12-20(27(40)26(17)39)36-28-23(29-37-25-21(43-29)10-11-33-24(25)16-8-9-16)15(3)35-30(38-28)34-14(2)22-18(31)6-5-7-19(22)32/h5-7,10-11,14,16-17,20,26-27,39-40H,4,8-9,12-13H2,1-3H3,(H2,34,35,36,38).

What are the key properties of 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol?

3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol has a molecular weight of 644.77 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-cyclopropyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[1-(2,6-difluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-5-(ethylsulfonylmethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 77446662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).