4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C36H45N11 — CID 126596175

About 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 126596175) has the molecular formula C36H45N11 and a molecular weight of 631.83 g/mol. Its IUPAC name is 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 126596175
• Molecular Formula: C36H45N11
• Molecular Weight: 631.83 g/mol
• Exact Mass: 631.39
• IUPAC Name: 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCNc1nc(N)nc2ccn(Cc3cc(CCCCNc4nc(N)nc5ccn(CCCc6ccccc6)c45)cc(C)n3)c12
• InChI: InChI=1S/C36H45N11/c1-3-4-17-39-34-32-30(43-36(38)45-34)16-21-47(32)24-28-23-27(22-25(2)41-28)13-8-9-18-40-33-31-29(42-35(37)44-33)15-20-46(31)19-10-14-26-11-6-5-7-12-26/h5-7,11-12,15-16,20-23H,3-4,8-10,13-14,17-19,24H2,1-2H3,(H3,37,40,42,44)(H3,38,39,43,45)
• InChIKey: WZYZVXFEJFRWAE-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 150.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.83
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 126596175) is 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccn(Cc3cc(CCCCNc4nc(N)nc5ccn(CCCc6ccccc6)c45)cc(C)n3)c12.

What is the InChIKey of 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is WZYZVXFEJFRWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N11/c1-3-4-17-39-34-32-30(43-36(38)45-34)16-21-47(32)24-28-23-27(22-25(2)41-28)13-8-9-18-40-33-31-29(42-35(37)44-33)15-20-46(31)19-10-14-26-11-6-5-7-12-26/h5-7,11-12,15-16,20-23H,3-4,8-10,13-14,17-19,24H2,1-2H3,(H3,37,40,42,44)(H3,38,39,43,45).

What are the key properties of 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?

4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 631.83 g/mol, XLogP of 6.37, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[2-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-6-methyl-4-pyridinyl]butyl]-5-(3-phenylpropyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126596175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).