2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine

C30H35ClFN7O2 — CID 145154345

About 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine

2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine (PubChem CID 145154345) has the molecular formula C30H35ClFN7O2 and a molecular weight of 580.11 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine
• PubChem CID: 145154345
• Molecular Formula: C30H35ClFN7O2
• Molecular Weight: 580.11 g/mol
• Exact Mass: 579.25
• IUPAC Name: 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine
• SMILES: NC(N)=NCCCOCc1ccc(-n2cc3cc(-c4cc(CCCC(N)C5CC5)cc(Cl)c4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C30H35ClFN7O2/c31-24-14-19(3-1-4-25(33)20-7-8-20)13-23(27(24)32)26-15-21-16-39(30(40)38-28(21)37-26)22-9-5-18(6-10-22)17-41-12-2-11-36-29(34)35/h5-6,9-10,13-16,20,25H,1-4,7-8,11-12,17,33H2,(H4,34,35,36)(H,37,38,40)
• InChIKey: LPZVBNQJNDKFDW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 150.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.11
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine?

The IUPAC name of 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine (CID 145154345) is 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine.

What is the SMILES notation for 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine?

The canonical SMILES for 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine is NC(N)=NCCCOCc1ccc(-n2cc3cc(-c4cc(CCCC(N)C5CC5)cc(Cl)c4F)[nH]c3nc2=O)cc1.

What is the InChIKey of 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine?

The InChIKey is LPZVBNQJNDKFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN7O2/c31-24-14-19(3-1-4-25(33)20-7-8-20)13-23(27(24)32)26-15-21-16-39(30(40)38-28(21)37-26)22-9-5-18(6-10-22)17-41-12-2-11-36-29(34)35/h5-6,9-10,13-16,20,25H,1-4,7-8,11-12,17,33H2,(H4,34,35,36)(H,37,38,40).

What are the key properties of 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine?

2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine has a molecular weight of 580.11 g/mol, XLogP of 4.41, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-[6-[5-(4-amino-4-cyclopropylbutyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]propyl]guanidine is sourced from PubChem (CID 145154345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).