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

C22H25ClF3N5O2 — CID 88872305

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

[(1R,3S)-3-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (PubChem CID 88872305) has the molecular formula C22H25ClF3N5O2 and a molecular weight of 483.92 g/mol. Its IUPAC name is [(1R,3S)-3-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
• PubChem CID: 88872305
• Molecular Formula: C22H25ClF3N5O2
• Molecular Weight: 483.92 g/mol
• Exact Mass: 483.16
• IUPAC Name: [(1R,3S)-3-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
• SMILES: CCc1cc2cc(-c3c(Cl)nc(NCCC(F)(F)F)nc3N[C@H]3CC[C@@H](CO)C3)oc2cn1
• InChI: InChI=1S/C22H25ClF3N5O2/c1-2-14-8-13-9-16(33-17(13)10-28-14)18-19(23)30-21(27-6-5-22(24,25)26)31-20(18)29-15-4-3-12(7-15)11-32/h8-10,12,15,32H,2-7,11H2,1H3,(H2,27,29,30,31)/t12-,15+/m1/s1
• InChIKey: YXZMGIWCTXHDNH-DOMZBBRYSA-N
• XLogP: 5.44
• TPSA: 96.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.92
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(1R,3S)-3-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol (CID 88872305) is [(1R,3S)-3-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol.

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

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

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

The InChIKey is YXZMGIWCTXHDNH-DOMZBBRYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-2-14-8-13-9-16(33-17(13)10-28-14)18-19(23)30-21(27-6-5-22(24,25)26)31-20(18)29-15-4-3-12(7-15)11-32/h8-10,12,15,32H,2-7,11H2,1H3,(H2,27,29,30,31)/t12-,15+/m1/s1.

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

[(1R,3S)-3-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol has a molecular weight of 483.92 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(3,3,3-trifluoropropylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol is sourced from PubChem (CID 88872305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).