(2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol

C26H30FN7O3 — CID 166634009

About (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol

(2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol (PubChem CID 166634009) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
• PubChem CID: 166634009
• Molecular Formula: C26H30FN7O3
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.24
• IUPAC Name: (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol
• SMILES: CN(C)Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
• InChI: InChI=1S/C26H30FN7O3/c1-32(2)11-16-12-34(25-21(16)24(28)29-14-30-25)26-22(27)23(35)19(37-26)13-36-17-6-4-15-5-7-20(31-18(15)10-17)33-8-3-9-33/h4-7,10,12,14,19,22-23,26,35H,3,8-9,11,13H2,1-2H3,(H2,28,29,30)/t19-,22+,23-,26-/m1/s1
• InChIKey: KJURGGZCPNMULV-XQZLXVFMSA-N
• XLogP: 2.51
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol?

The IUPAC name of (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol (CID 166634009) is (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol.

What is the SMILES notation for (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol?

The canonical SMILES for (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol is CN(C)Cc1cn([C@@H]2O[C@H](COc3ccc4ccc(N5CCC5)nc4c3)[C@@H](O)[C@@H]2F)c2ncnc(N)c12.

What is the InChIKey of (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol?

The InChIKey is KJURGGZCPNMULV-XQZLXVFMSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-32(2)11-16-12-34(25-21(16)24(28)29-14-30-25)26-22(27)23(35)19(37-26)13-36-17-6-4-15-5-7-20(31-18(15)10-17)33-8-3-9-33/h4-7,10,12,14,19,22-23,26,35H,3,8-9,11,13H2,1-2H3,(H2,28,29,30)/t19-,22+,23-,26-/m1/s1.

What are the key properties of (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol?

(2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol has a molecular weight of 507.57 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-5-[4-amino-5-[(dimethylamino)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-[[2-(azetidin-1-yl)quinolin-7-yl]oxymethyl]-4-fluorooxolan-3-ol is sourced from PubChem (CID 166634009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).