3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide

C30H34ClFN6O2 — CID 158098495

About 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide

3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide (PubChem CID 158098495) has the molecular formula C30H34ClFN6O2 and a molecular weight of 565.09 g/mol. Its IUPAC name is 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide.

Molecular Properties

• Compound Name: 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide
• PubChem CID: 158098495
• Molecular Formula: C30H34ClFN6O2
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.24
• IUPAC Name: 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide
• SMILES: [H]/N=C(\N)CC[C@@H]1CC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)O1
• InChI: InChI=1S/C30H34ClFN6O2/c1-17(33)3-2-4-18-13-23(28(32)24(31)14-18)25-15-20-16-38(30(39)37-29(20)36-25)21-7-5-19(6-8-21)26-11-9-22(40-26)10-12-27(34)35/h5-8,13-17,22,26H,2-4,9-12,33H2,1H3,(H3,34,35)(H,36,37,39)/t17-,22-,26-/m0/s1
• InChIKey: FOYOPZOVFRQXKZ-CGSPVCNISA-N
• XLogP: 5.78
• TPSA: 135.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide?

The IUPAC name of 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide (CID 158098495) is 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide.

What is the SMILES notation for 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide?

The canonical SMILES for 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide is [H]/N=C(\N)CC[C@@H]1CC[C@@H](c2ccc(-n3cc4cc(-c5cc(CCC[C@H](C)N)cc(Cl)c5F)[nH]c4nc3=O)cc2)O1.

What is the InChIKey of 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide?

The InChIKey is FOYOPZOVFRQXKZ-CGSPVCNISA-N. The full InChI is InChI=1S/C30H34ClFN6O2/c1-17(33)3-2-4-18-13-23(28(32)24(31)14-18)25-15-20-16-38(30(39)37-29(20)36-25)21-7-5-19(6-8-21)26-11-9-22(40-26)10-12-27(34)35/h5-8,13-17,22,26H,2-4,9-12,33H2,1H3,(H3,34,35)(H,36,37,39)/t17-,22-,26-/m0/s1.

What are the key properties of 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide?

3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide has a molecular weight of 565.09 g/mol, XLogP of 5.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,5S)-5-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxolan-2-yl]propanimidamide is sourced from PubChem (CID 158098495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).