4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

C29H32F3N5O4S — CID 166785508

About 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol

4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (PubChem CID 166785508) has the molecular formula C29H32F3N5O4S and a molecular weight of 603.67 g/mol. Its IUPAC name is 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
• PubChem CID: 166785508
• Molecular Formula: C29H32F3N5O4S
• Molecular Weight: 603.67 g/mol
• Exact Mass: 603.21
• IUPAC Name: 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol
• SMILES: COc1cc(-c2cnc(OC)c(OC)c2)ccc1CNC1CC(O)C(N(C)c2ncnc3sc(CC(F)(F)F)cc23)C1
• InChI: InChI=1S/C29H32F3N5O4S/c1-37(26-21-11-20(12-29(30,31)32)42-28(21)36-15-35-26)22-9-19(10-23(22)38)33-13-17-6-5-16(7-24(17)39-2)18-8-25(40-3)27(41-4)34-14-18/h5-8,11,14-15,19,22-23,33,38H,9-10,12-13H2,1-4H3
• InChIKey: NJYMSTBUTYANDV-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 101.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?

The IUPAC name of 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol (CID 166785508) is 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol.

What is the SMILES notation for 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?

The canonical SMILES for 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is COc1cc(-c2cnc(OC)c(OC)c2)ccc1CNC1CC(O)C(N(C)c2ncnc3sc(CC(F)(F)F)cc23)C1.

What is the InChIKey of 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?

The InChIKey is NJYMSTBUTYANDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O4S/c1-37(26-21-11-20(12-29(30,31)32)42-28(21)36-15-35-26)22-9-19(10-23(22)38)33-13-17-6-5-16(7-24(17)39-2)18-8-25(40-3)27(41-4)34-14-18/h5-8,11,14-15,19,22-23,33,38H,9-10,12-13H2,1-4H3.

What are the key properties of 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol?

4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol has a molecular weight of 603.67 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(5,6-dimethoxy-3-pyridinyl)-2-methoxyphenyl]methylamino]-2-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentan-1-ol is sourced from PubChem (CID 166785508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).