3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C29H36ClFN6O2 — CID 122428762

About 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 122428762) has the molecular formula C29H36ClFN6O2 and a molecular weight of 555.10 g/mol. Its IUPAC name is 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• PubChem CID: 122428762
• Molecular Formula: C29H36ClFN6O2
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.26
• IUPAC Name: 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
• SMILES: COC[C@H](N)CCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1
• InChI: InChI=1S/C29H36ClFN6O2/c1-18(32)4-3-5-20-12-24(27(31)25(30)13-20)26-14-21-16-37(29(38)36-28(21)35-26)23-8-6-19(7-9-23)15-34-11-10-22(33)17-39-2/h6-9,12-14,16,18,22,34H,3-5,10-11,15,17,32-33H2,1-2H3,(H,35,36,38)/t18-,22+/m0/s1
• InChIKey: MRZKBYIMZGLSLL-PGRDOPGGSA-N
• XLogP: 4.30
• TPSA: 123.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The IUPAC name of 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 122428762) is 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The canonical SMILES for 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is COC[C@H](N)CCNCc1ccc(-n2cc3cc(-c4cc(CCC[C@H](C)N)cc(Cl)c4F)[nH]c3nc2=O)cc1.

What is the InChIKey of 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

The InChIKey is MRZKBYIMZGLSLL-PGRDOPGGSA-N. The full InChI is InChI=1S/C29H36ClFN6O2/c1-18(32)4-3-5-20-12-24(27(31)25(30)13-20)26-14-21-16-37(29(38)36-28(21)35-26)23-8-6-19(7-9-23)15-34-11-10-22(33)17-39-2/h6-9,12-14,16,18,22,34H,3-5,10-11,15,17,32-33H2,1-2H3,(H,35,36,38)/t18-,22+/m0/s1.

What are the key properties of 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?

3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 555.10 g/mol, XLogP of 4.30, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[[(3R)-3-amino-4-methoxybutyl]amino]methyl]phenyl]-6-[5-[(4S)-4-aminopentyl]-3-chloro-2-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 122428762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).