3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

C29H32F3N7O4S — CID 123357121

About 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol

3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (PubChem CID 123357121) has the molecular formula C29H32F3N7O4S and a molecular weight of 631.68 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• PubChem CID: 123357121
• Molecular Formula: C29H32F3N7O4S
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.22
• IUPAC Name: 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol
• SMILES: Cc1nc(NCC2CN(c3ccc(OC(F)(F)F)cc3)C2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1
• InChI: InChI=1S/C29H32F3N7O4S/c1-15-22(26-36-23-16(2)33-10-8-21(23)44-26)25(38-28(42)9-7-18(14-40)24(28)41)37-27(35-15)34-11-17-12-39(13-17)19-3-5-20(6-4-19)43-29(30,31)32/h3-6,8,10,17-18,24,40-42H,7,9,11-14H2,1-2H3,(H2,34,35,37,38)
• InChIKey: GKIQFWHPPQNKFI-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 148.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The IUPAC name of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol (CID 123357121) is 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol.

What is the SMILES notation for 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The canonical SMILES for 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is Cc1nc(NCC2CN(c3ccc(OC(F)(F)F)cc3)C2)nc(NC2(O)CCC(CO)C2O)c1-c1nc2c(C)nccc2s1.

What is the InChIKey of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

The InChIKey is GKIQFWHPPQNKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4S/c1-15-22(26-36-23-16(2)33-10-8-21(23)44-26)25(38-28(42)9-7-18(14-40)24(28)41)37-27(35-15)34-11-17-12-39(13-17)19-3-5-20(6-4-19)43-29(30,31)32/h3-6,8,10,17-18,24,40-42H,7,9,11-14H2,1-2H3,(H2,34,35,37,38).

What are the key properties of 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol?

3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol has a molecular weight of 631.68 g/mol, XLogP of 4.08, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-1-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[[1-[4-(trifluoromethoxy)phenyl]azetidin-3-yl]methylamino]pyrimidin-4-yl]amino]cyclopentane-1,2-diol is sourced from PubChem (CID 123357121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).