(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol

C25H27F3N6O2 — CID 126637294

About (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol

(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol (PubChem CID 126637294) has the molecular formula C25H27F3N6O2 and a molecular weight of 500.53 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
• PubChem CID: 126637294
• Molecular Formula: C25H27F3N6O2
• Molecular Weight: 500.53 g/mol
• Exact Mass: 500.21
• IUPAC Name: (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
• SMILES: CNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC(F)(F)F)nc3c2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C25H27F3N6O2/c1-29-23-17-8-9-34(24(17)32-13-31-23)19-11-16(21(35)22(19)36)5-3-14-2-4-15-6-7-20(33-18(15)10-14)30-12-25(26,27)28/h2,4,6-10,13,16,19,21-22,35-36H,3,5,11-12H2,1H3,(H,30,33)(H,29,31,32)/t16-,19+,21+,22-/m0/s1
• InChIKey: GXKVYNJDTGXWNG-MQYXYMALSA-N
• XLogP: 3.91
• TPSA: 108.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol (CID 126637294) is (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(NCC(F)(F)F)nc3c2)[C@@H](O)[C@H]1O.

What is the InChIKey of (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?

The InChIKey is GXKVYNJDTGXWNG-MQYXYMALSA-N. The full InChI is InChI=1S/C25H27F3N6O2/c1-29-23-17-8-9-34(24(17)32-13-31-23)19-11-16(21(35)22(19)36)5-3-14-2-4-15-6-7-20(33-18(15)10-14)30-12-25(26,27)28/h2,4,6-10,13,16,19,21-22,35-36H,3,5,11-12H2,1H3,(H,30,33)(H,29,31,32)/t16-,19+,21+,22-/m0/s1.

What are the key properties of (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol?

(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol has a molecular weight of 500.53 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol is sourced from PubChem (CID 126637294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).