3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C31H36F4N6O2 — CID 122428887

About 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428887) has the molecular formula C31H36F4N6O2 and a molecular weight of 600.66 g/mol. Its IUPAC name is 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 122428887
• Molecular Formula: C31H36F4N6O2
• Molecular Weight: 600.66 g/mol
• Exact Mass: 600.28
• IUPAC Name: 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCN)N5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C31H36F4N6O2/c1-18(37)4-2-5-19-14-24(28(32)27(15-19)43-31(33,34)35)26-16-21-17-41(30(42)40-29(21)39-26)23-10-8-20(9-11-23)25-7-3-6-22(38-25)12-13-36/h8-11,14-18,22,25,38H,2-7,12-13,36-37H2,1H3,(H,39,40,42)/t18-,22-,25-/m0/s1
• InChIKey: HGDJVQGAOBQKMW-PZGSVQSZSA-N
• XLogP: 5.62
• TPSA: 123.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428887) is 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCN)N5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is HGDJVQGAOBQKMW-PZGSVQSZSA-N. The full InChI is InChI=1S/C31H36F4N6O2/c1-18(37)4-2-5-19-14-24(28(32)27(15-19)43-31(33,34)35)26-16-21-17-41(30(42)40-29(21)39-26)23-10-8-20(9-11-23)25-7-3-6-22(38-25)12-13-36/h8-11,14-18,22,25,38H,2-7,12-13,36-37H2,1H3,(H,39,40,42)/t18-,22-,25-/m0/s1.

What are the key properties of 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 600.66 g/mol, XLogP of 5.62, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2S,6S)-6-(2-aminoethyl)piperidin-2-yl]phenyl]-6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).