6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C27H30F4N6O2 — CID 122428269

About 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428269) has the molecular formula C27H30F4N6O2 and a molecular weight of 546.57 g/mol. Its IUPAC name is 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 122428269
• Molecular Formula: C27H30F4N6O2
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.24
• IUPAC Name: 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]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](N)CCN)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C27H30F4N6O2/c1-15(33)3-2-4-16-11-20(24(28)23(12-16)39-27(29,30)31)22-13-18-14-37(26(38)36-25(18)35-22)19-7-5-17(6-8-19)21(34)9-10-32/h5-8,11-15,21H,2-4,9-10,32-34H2,1H3,(H,35,36,38)/t15-,21+/m0/s1
• InChIKey: PARQZHGVMFJBAJ-YCRPNKLZSA-N
• XLogP: 4.44
• TPSA: 137.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428269) is 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]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](N)CCN)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is PARQZHGVMFJBAJ-YCRPNKLZSA-N. The full InChI is InChI=1S/C27H30F4N6O2/c1-15(33)3-2-4-16-11-20(24(28)23(12-16)39-27(29,30)31)22-13-18-14-37(26(38)36-25(18)35-22)19-7-5-17(6-8-19)21(34)9-10-32/h5-8,11-15,21H,2-4,9-10,32-34H2,1H3,(H,35,36,38)/t15-,21+/m0/s1.

What are the key properties of 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 546.57 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-3-[4-[(1R)-1,3-diaminopropyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).