1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol

C31H28F4N6O4S2 — CID 123320809

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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol

1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol (PubChem CID 123320809) has the molecular formula C31H28F4N6O4S2 and a molecular weight of 688.73 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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol.

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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
• PubChem CID: 123320809
• Molecular Formula: C31H28F4N6O4S2
• Molecular Weight: 688.73 g/mol
• Exact Mass: 688.15
• 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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol
• SMILES: Cc1nc(NCc2c(F)cccc2F)nc(NC2(O)CCC(CS(=O)(=O)c3cc(F)cc(F)c3)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C31H28F4N6O4S2/c1-15-25(29-39-26-16(2)36-9-7-24(26)46-29)28(40-30(38-15)37-13-21-22(34)4-3-5-23(21)35)41-31(43)8-6-17(27(31)42)14-47(44,45)20-11-18(32)10-19(33)12-20/h3-5,7,9-12,17,27,42-43H,6,8,13-14H2,1-2H3,(H2,37,38,40,41)
• InChIKey: CUMUPKOGTDBJIG-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 150.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.73
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?

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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol (CID 123320809) 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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol.

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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?

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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol is Cc1nc(NCc2c(F)cccc2F)nc(NC2(O)CCC(CS(=O)(=O)c3cc(F)cc(F)c3)C2O)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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?

The InChIKey is CUMUPKOGTDBJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N6O4S2/c1-15-25(29-39-26-16(2)36-9-7-24(26)46-29)28(40-30(38-15)37-13-21-22(34)4-3-5-23(21)35)41-31(43)8-6-17(27(31)42)14-47(44,45)20-11-18(32)10-19(33)12-20/h3-5,7,9-12,17,27,42-43H,6,8,13-14H2,1-2H3,(H2,37,38,40,41).

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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol?

1-[[2-[(2,6-difluorophenyl)methylamino]-6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol has a molecular weight of 688.73 g/mol, XLogP of 5.28, 9 rotatable bonds, 4 hydrogen bond donors, and 11 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]-3-[(3,5-difluorophenyl)sulfonylmethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 123320809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).