2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine

C₃₈H₄₅N₅O₃ — CID 158626761

About 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine

2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 158626761) has the molecular formula C₃₈H₄₅N₅O₃ and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158626761
• Molecular Formula: C₃₈H₄₅N₅O₃
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.35
• IUPAC Name: 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine
• SMILES: CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)CN=C2Cc1ccc(CN2CCCC2)cc1
• InChI: InChI=1S/C38H45N5O3/c1-4-5-22-46-38-40-36-34(24-39-35(36)23-28-8-10-29(11-9-28)25-42-20-6-7-21-42)37(41-38)43(26-30-12-16-32(44-2)17-13-30)27-31-14-18-33(45-3)19-15-31/h8-19H,4-7,20-27H2,1-3H3
• InChIKey: HYRNDYFFBIKMGS-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 72.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine (CID 158626761) is 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine is CCCCOc1nc2c(c(N(Cc3ccc(OC)cc3)Cc3ccc(OC)cc3)n1)CN=C2Cc1ccc(CN2CCCC2)cc1.

What is the InChIKey of 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine?

The InChIKey is HYRNDYFFBIKMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O3/c1-4-5-22-46-38-40-36-34(24-39-35(36)23-28-8-10-29(11-9-28)25-42-20-6-7-21-42)37(41-38)43(26-30-12-16-32(44-2)17-13-30)27-31-14-18-33(45-3)19-15-31/h8-19H,4-7,20-27H2,1-3H3.

What are the key properties of 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine?

2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 619.81 g/mol, XLogP of 7.02, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butoxy-N,N-bis[(4-methoxyphenyl)methyl]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158626761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158626761 — identifiers, structure, computed properties (public domain)

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