[1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

C44H49F2N11O3S3 — CID 160592259

About [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol

[1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 160592259) has the molecular formula C44H49F2N11O3S3 and a molecular weight of 914.15 g/mol. Its IUPAC name is [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

• Compound Name: [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
• PubChem CID: 160592259
• Molecular Formula: C44H49F2N11O3S3
• Molecular Weight: 914.15 g/mol
• Exact Mass: 913.32
• IUPAC Name: [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol
• SMILES: Cc1nc(NCc2c(F)cccc2F)nc(NC2(CO)CCCC2)c1-c1nc2c(C)nccc2s1.Cc1nc(S(C)=O)nc(NC2(CO)CCCC2)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C25H26F2N6OS.C19H23N5O2S2/c1-14-20(23-31-21-15(2)28-11-8-19(21)35-23)22(33-25(13-34)9-3-4-10-25)32-24(30-14)29-12-16-17(26)6-5-7-18(16)27;1-11-14(17-22-15-12(2)20-9-6-13(15)27-17)16(23-18(21-11)28(3)26)24-19(10-25)7-4-5-8-19/h5-8,11,34H,3-4,9-10,12-13H2,1-2H3,(H2,29,30,32,33);6,9,25H,4-5,7-8,10H2,1-3H3,(H,21,23,24)
• InChIKey: RDEMAFZXOWOJLU-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 196.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.15
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The IUPAC name of [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 160592259) is [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol.

What is the SMILES notation for [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The canonical SMILES for [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is Cc1nc(NCc2c(F)cccc2F)nc(NC2(CO)CCCC2)c1-c1nc2c(C)nccc2s1.Cc1nc(S(C)=O)nc(NC2(CO)CCCC2)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The InChIKey is RDEMAFZXOWOJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6OS.C19H23N5O2S2/c1-14-20(23-31-21-15(2)28-11-8-19(21)35-23)22(33-25(13-34)9-3-4-10-25)32-24(30-14)29-12-16-17(26)6-5-7-18(16)27;1-11-14(17-22-15-12(2)20-9-6-13(15)27-17)16(23-18(21-11)28(3)26)24-19(10-25)7-4-5-8-19/h5-8,11,34H,3-4,9-10,12-13H2,1-2H3,(H2,29,30,32,33);6,9,25H,4-5,7-8,10H2,1-3H3,(H,21,23,24).

What are the key properties of [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol?

[1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 914.15 g/mol, XLogP of 8.59, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol;[1-[[6-methyl-2-methylsulfinyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 160592259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).