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

C29H34ClFN8O — CID 122428266

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

2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine (PubChem CID 122428266) has the molecular formula C29H34ClFN8O and a molecular weight of 565.10 g/mol. Its IUPAC name is 2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine
• PubChem CID: 122428266
• Molecular Formula: C29H34ClFN8O
• Molecular Weight: 565.10 g/mol
• Exact Mass: 564.25
• IUPAC Name: 2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine
• SMILES: C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C5(CCN=C(N)N)CNC5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C29H34ClFN8O/c1-17(32)3-2-4-18-11-22(25(31)23(30)12-18)24-13-19-14-39(28(40)38-26(19)37-24)21-7-5-20(6-8-21)29(15-35-16-29)9-10-36-27(33)34/h5-8,11-14,17,35H,2-4,9-10,15-16,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t17-/m0/s1
• InChIKey: ONSHKBJTMLODBE-KRWDZBQOSA-N
• XLogP: 3.35
• TPSA: 153.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.10
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
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-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine?

The IUPAC name of 2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine (CID 122428266) is 2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine.

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

The canonical SMILES for 2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine is C[C@H](N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(C5(CCN=C(N)N)CNC5)cc4)c(=O)nc3[nH]2)c1.

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

The InChIKey is ONSHKBJTMLODBE-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H34ClFN8O/c1-17(32)3-2-4-18-11-22(25(31)23(30)12-18)24-13-19-14-39(28(40)38-26(19)37-24)21-7-5-20(6-8-21)29(15-35-16-29)9-10-36-27(33)34/h5-8,11-14,17,35H,2-4,9-10,15-16,32H2,1H3,(H4,33,34,36)(H,37,38,40)/t17-/m0/s1.

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

2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine has a molecular weight of 565.10 g/mol, XLogP of 3.35, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[4-[6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]azetidin-3-yl]ethyl]guanidine is sourced from PubChem (CID 122428266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).