[(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

C22H26F3N5O2 — CID 70644097

About [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol

[(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 70644097) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
• PubChem CID: 70644097
• Molecular Formula: C22H26F3N5O2
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.20
• IUPAC Name: [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
• SMILES: CCc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@H]3CC[C@@H](CO)C3)oc2cn1
• InChI: InChI=1S/C22H26F3N5O2/c1-3-15-7-14-8-17(32-18(14)9-26-15)19-12(2)28-21(27-11-22(23,24)25)30-20(19)29-16-5-4-13(6-16)10-31/h7-9,13,16,31H,3-6,10-11H2,1-2H3,(H2,27,28,29,30)/t13-,16+/m1/s1
• InChIKey: FBEHNYRUGXNDIH-CJNGLKHVSA-N
• XLogP: 4.70
• TPSA: 96.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The IUPAC name of [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 70644097) is [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

What is the SMILES notation for [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The canonical SMILES for [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is CCc1cc2cc(-c3c(C)nc(NCC(F)(F)F)nc3N[C@H]3CC[C@@H](CO)C3)oc2cn1.

What is the InChIKey of [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?

The InChIKey is FBEHNYRUGXNDIH-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-3-15-7-14-8-17(32-18(14)9-26-15)19-12(2)28-21(27-11-22(23,24)25)30-20(19)29-16-5-4-13(6-16)10-31/h7-9,13,16,31H,3-6,10-11H2,1-2H3,(H2,27,28,29,30)/t13-,16+/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol?

[(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 449.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 70644097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).