2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine

C32H41ClFN7O2 — CID 161401369

About 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine

2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine (PubChem CID 161401369) has the molecular formula C32H41ClFN7O2 and a molecular weight of 610.18 g/mol. Its IUPAC name is 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine.

Molecular Properties

• Compound Name: 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine
• PubChem CID: 161401369
• Molecular Formula: C32H41ClFN7O2
• Molecular Weight: 610.18 g/mol
• Exact Mass: 609.30
• IUPAC Name: 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine
• SMILES: CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@H](CCN=C(N)N)CN(C)C)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C32H41ClFN7O2/c1-20(2)6-5-7-22-14-26(29(34)27(33)15-22)28-16-23-17-41(32(42)39-30(23)38-28)24-10-8-21(9-11-24)19-43-25(18-40(3)4)12-13-37-31(35)36/h8-11,14-17,20,25H,5-7,12-13,18-19H2,1-4H3,(H4,35,36,37)(H,38,39,42)/t25-/m1/s1
• InChIKey: VUGYTDAKMCIRCS-RUZDIDTESA-N
• XLogP: 5.26
• TPSA: 127.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.18
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
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-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine?

The IUPAC name of 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine (CID 161401369) is 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine.

What is the SMILES notation for 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine?

The canonical SMILES for 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine is CC(C)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CO[C@H](CCN=C(N)N)CN(C)C)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine?

The InChIKey is VUGYTDAKMCIRCS-RUZDIDTESA-N. The full InChI is InChI=1S/C32H41ClFN7O2/c1-20(2)6-5-7-22-14-26(29(34)27(33)15-22)28-16-23-17-41(32(42)39-30(23)38-28)24-10-8-21(9-11-24)19-43-25(18-40(3)4)12-13-37-31(35)36/h8-11,14-17,20,25H,5-7,12-13,18-19H2,1-4H3,(H4,35,36,37)(H,38,39,42)/t25-/m1/s1.

What are the key properties of 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine?

2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine has a molecular weight of 610.18 g/mol, XLogP of 5.26, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[[4-[6-[3-chloro-2-fluoro-5-(4-methylpentyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methoxy]-4-(dimethylamino)butyl]guanidine is sourced from PubChem (CID 161401369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).