[(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

C32H41ClN8O5 — CID 171548704

About [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

[(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (PubChem CID 171548704) has the molecular formula C32H41ClN8O5 and a molecular weight of 653.18 g/mol. Its IUPAC name is [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
• PubChem CID: 171548704
• Molecular Formula: C32H41ClN8O5
• Molecular Weight: 653.18 g/mol
• Exact Mass: 652.29
• IUPAC Name: [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
• SMILES: CCCCCNc1nc(N)nc2c(Cl)cn(Cc3ccc(CN4CCC[C@H]4COC(=O)NCCN4C(=O)C=CC4=O)cc3OC)c12
• InChI: InChI=1S/C32H41ClN8O5/c1-3-4-5-12-35-30-29-28(37-31(34)38-30)24(33)19-40(29)18-22-9-8-21(16-25(22)45-2)17-39-14-6-7-23(39)20-46-32(44)36-13-15-41-26(42)10-11-27(41)43/h8-11,16,19,23H,3-7,12-15,17-18,20H2,1-2H3,(H,36,44)(H3,34,35,37,38)/t23-/m0/s1
• InChIKey: IEYWMBVAYRFJSE-QHCPKHFHSA-N
• XLogP: 3.94
• TPSA: 156.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.18
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

The IUPAC name of [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (CID 171548704) is [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

What is the SMILES notation for [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

The canonical SMILES for [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is CCCCCNc1nc(N)nc2c(Cl)cn(Cc3ccc(CN4CCC[C@H]4COC(=O)NCCN4C(=O)C=CC4=O)cc3OC)c12.

What is the InChIKey of [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

The InChIKey is IEYWMBVAYRFJSE-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H41ClN8O5/c1-3-4-5-12-35-30-29-28(37-31(34)38-30)24(33)19-40(29)18-22-9-8-21(16-25(22)45-2)17-39-14-6-7-23(39)20-46-32(44)36-13-15-41-26(42)10-11-27(41)43/h8-11,16,19,23H,3-7,12-15,17-18,20H2,1-2H3,(H,36,44)(H3,34,35,37,38)/t23-/m0/s1.

What are the key properties of [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?

[(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate has a molecular weight of 653.18 g/mol, XLogP of 3.94, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[4-[[2-amino-7-chloro-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methoxyphenyl]methyl]pyrrolidin-2-yl]methyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is sourced from PubChem (CID 171548704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).