3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C28H34ClFN6O — CID 134389737

About 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 134389737) has the molecular formula C28H34ClFN6O and a molecular weight of 525.07 g/mol. Its IUPAC name is 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 134389737
• Molecular Formula: C28H34ClFN6O
• Molecular Weight: 525.07 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: CC(C)CCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCNCN)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C28H34ClFN6O/c1-18(2)4-5-20-12-23(26(30)24(29)13-20)25-14-21-16-36(28(37)35-27(21)34-25)22-8-6-19(7-9-22)15-32-10-3-11-33-17-31/h6-9,12-14,16,18,32-33H,3-5,10-11,15,17,31H2,1-2H3,(H,34,35,37)
• InChIKey: SLMZXIGXLBSHQO-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 100.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.07
LogP ≤ 5	4.75
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 134389737) is 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is CC(C)CCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCCNCN)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is SLMZXIGXLBSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClFN6O/c1-18(2)4-5-20-12-23(26(30)24(29)13-20)25-14-21-16-36(28(37)35-27(21)34-25)22-8-6-19(7-9-22)15-32-10-3-11-33-17-31/h6-9,12-14,16,18,32-33H,3-5,10-11,15,17,31H2,1-2H3,(H,34,35,37).

What are the key properties of 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 525.07 g/mol, XLogP of 4.75, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(aminomethylamino)propylamino]methyl]phenyl]-6-[3-chloro-2-fluoro-5-(3-methylbutyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 134389737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).