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

C31H37ClFN7O2 — CID 122541100

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

2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine (PubChem CID 122541100) has the molecular formula C31H37ClFN7O2 and a molecular weight of 594.14 g/mol. Its IUPAC name is 2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine
• PubChem CID: 122541100
• Molecular Formula: C31H37ClFN7O2
• Molecular Weight: 594.14 g/mol
• Exact Mass: 593.27
• IUPAC Name: 2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5C[C@H](CCN=C(N)N)CCO5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C31H37ClFN7O2/c1-18(34)3-2-4-20-13-24(28(33)25(32)14-20)26-16-22-17-40(31(41)39-29(22)38-26)23-7-5-21(6-8-23)27-15-19(10-12-42-27)9-11-37-30(35)36/h5-8,13-14,16-19,27H,2-4,9-12,15,34H2,1H3,(H4,35,36,37)(H,38,39,41)/t18-,19+,27+/m0/s1
• InChIKey: IMERNXUNPGKLIC-DSNGTPCMSA-N
• XLogP: 4.97
• TPSA: 150.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.14
LogP ≤ 5	4.97
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 2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine?

The IUPAC name of 2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine (CID 122541100) is 2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine.

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

The canonical SMILES for 2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc([C@H]5C[C@H](CCN=C(N)N)CCO5)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is IMERNXUNPGKLIC-DSNGTPCMSA-N. The full InChI is InChI=1S/C31H37ClFN7O2/c1-18(34)3-2-4-20-13-24(28(33)25(32)14-20)26-16-22-17-40(31(41)39-29(22)38-26)23-7-5-21(6-8-23)27-15-19(10-12-42-27)9-11-37-30(35)36/h5-8,13-14,16-19,27H,2-4,9-12,15,34H2,1H3,(H4,35,36,37)(H,38,39,41)/t18-,19+,27+/m0/s1.

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

2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine has a molecular weight of 594.14 g/mol, XLogP of 4.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2R,4R)-2-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]oxan-4-yl]ethyl]guanidine is sourced from PubChem (CID 122541100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).