(1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

C21H23ClF3N5O3 — CID 88872325

About (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol

(1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (PubChem CID 88872325) has the molecular formula C21H23ClF3N5O3 and a molecular weight of 485.89 g/mol. Its IUPAC name is (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

Molecular Properties

• Compound Name: (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
• PubChem CID: 88872325
• Molecular Formula: C21H23ClF3N5O3
• Molecular Weight: 485.89 g/mol
• Exact Mass: 485.14
• IUPAC Name: (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol
• SMILES: CCc1cc2cc(-c3c(Cl)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)C3)oc2cn1
• InChI: InChI=1S/C21H23ClF3N5O3/c1-2-12-3-10-5-15(33-16(10)7-26-12)17-18(22)29-20(27-9-21(23,24)25)30-19(17)28-13-4-11(8-31)14(32)6-13/h3,5,7,11,13-14,31-32H,2,4,6,8-9H2,1H3,(H2,27,28,29,30)/t11-,13-,14+/m1/s1
• InChIKey: NZOPJAHKOWEXJP-BNOWGMLFSA-N
• XLogP: 4.02
• TPSA: 116.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.89
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol (CID 88872325) is (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol.

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

The canonical SMILES for (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is CCc1cc2cc(-c3c(Cl)nc(NCC(F)(F)F)nc3N[C@@H]3C[C@H](CO)[C@@H](O)C3)oc2cn1.

What is the InChIKey of (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol?

The InChIKey is NZOPJAHKOWEXJP-BNOWGMLFSA-N. The full InChI is InChI=1S/C21H23ClF3N5O3/c1-2-12-3-10-5-15(33-16(10)7-26-12)17-18(22)29-20(27-9-21(23,24)25)30-19(17)28-13-4-11(8-31)14(32)6-13/h3,5,7,11,13-14,31-32H,2,4,6,8-9H2,1H3,(H2,27,28,29,30)/t11-,13-,14+/m1/s1.

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

(1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol has a molecular weight of 485.89 g/mol, XLogP of 4.02, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R)-4-[[6-chloro-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2-(hydroxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 88872325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).