tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate

C29H42N6O2 — CID 126627799

About tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 126627799) has the molecular formula C29H42N6O2 and a molecular weight of 506.70 g/mol. Its IUPAC name is tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate
• PubChem CID: 126627799
• Molecular Formula: C29H42N6O2
• Molecular Weight: 506.70 g/mol
• Exact Mass: 506.34
• IUPAC Name: tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate
• SMILES: CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCC[C@@H]4C(=O)OC(C)(C)C)ccc3C)c12
• InChI: InChI=1S/C29H42N6O2/c1-6-7-8-14-31-26-25-23(32-28(30)33-26)13-16-35(25)19-22-17-21(12-11-20(22)2)18-34-15-9-10-24(34)27(36)37-29(3,4)5/h11-13,16-17,24H,6-10,14-15,18-19H2,1-5H3,(H3,30,31,32,33)/t24-/m1/s1
• InChIKey: VALFNSMQZOILDR-XMMPIXPASA-N
• XLogP: 5.28
• TPSA: 98.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.70
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
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 tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate (CID 126627799) is tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate is CCCCCNc1nc(N)nc2ccn(Cc3cc(CN4CCC[C@@H]4C(=O)OC(C)(C)C)ccc3C)c12.

What is the InChIKey of tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate?

The InChIKey is VALFNSMQZOILDR-XMMPIXPASA-N. The full InChI is InChI=1S/C29H42N6O2/c1-6-7-8-14-31-26-25-23(32-28(30)33-26)13-16-35(25)19-22-17-21(12-11-20(22)2)18-34-15-9-10-24(34)27(36)37-29(3,4)5/h11-13,16-17,24H,6-10,14-15,18-19H2,1-5H3,(H3,30,31,32,33)/t24-/m1/s1.

What are the key properties of tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate?

tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 506.70 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-1-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 126627799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).