1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate

C94H138N26O13 — CID 163634228

About 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate

1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate (PubChem CID 163634228) has the molecular formula C94H138N26O13 and a molecular weight of 1840.31 g/mol. Its IUPAC name is 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate
• PubChem CID: 163634228
• Molecular Formula: C94H138N26O13
• Molecular Weight: 1840.31 g/mol
• Exact Mass: 1839.09
• IUPAC Name: 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate
• SMILES: C=NOC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1.C=NOCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1
• InChI: InChI=1S/C35H53N9O6.C31H45N9O4.C28H40N8O3/c1-4-5-6-29(24-45)39-34-33-30(40-35(36)41-34)9-12-44(33)23-28-21-27(8-7-26(28)2)22-42-13-15-43(16-14-42)32(47)10-17-48-19-20-49-18-11-38-31(46)25-50-37-3;1-4-5-6-11-34-29-28-26(36-30(32)37-29)9-13-40(28)22-25-8-7-24(20-23(25)2)21-38-14-16-39(17-15-38)27(41)10-18-43-19-12-35-31(42)44-33-3;1-4-5-6-23(18-37)31-27-26-24(32-28(29)33-27)9-10-36(26)17-22-15-21(8-7-20(22)2)16-34-11-13-35(14-12-34)25(38)19-39-30-3/h7-9,12,21,29,45H,3-6,10-11,13-20,22-25H2,1-2H3,(H,38,46)(H3,36,39,40,41);7-9,13,20H,3-6,10-12,14-19,21-22H2,1-2H3,(H,35,42)(H3,32,34,36,37);7-10,15,23,37H,3-6,11-14,16-19H2,1-2H3,(H3,29,31,32,33)/t29-;;23-/m0.0/s1
• InChIKey: HYTDJSIRDDGJIW-LBXVMOTESA-N
• XLogP: 8.12
• TPSA: 468.05 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 51
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.31
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate?

The IUPAC name of 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate (CID 163634228) is 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate.

What is the SMILES notation for 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate?

The canonical SMILES for 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate is C=NOC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1.C=NOCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.

What is the InChIKey of 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate?

The InChIKey is HYTDJSIRDDGJIW-LBXVMOTESA-N. The full InChI is InChI=1S/C35H53N9O6.C31H45N9O4.C28H40N8O3/c1-4-5-6-29(24-45)39-34-33-30(40-35(36)41-34)9-12-44(33)23-28-21-27(8-7-26(28)2)22-42-13-15-43(16-14-42)32(47)10-17-48-19-20-49-18-11-38-31(46)25-50-37-3;1-4-5-6-11-34-29-28-26(36-30(32)37-29)9-13-40(28)22-25-8-7-24(20-23(25)2)21-38-14-16-39(17-15-38)27(41)10-18-43-19-12-35-31(42)44-33-3;1-4-5-6-23(18-37)31-27-26-24(32-28(29)33-27)9-10-36(26)17-22-15-21(8-7-20(22)2)16-34-11-13-35(14-12-34)25(38)19-39-30-3/h7-9,12,21,29,45H,3-6,10-11,13-20,22-25H2,1-2H3,(H,38,46)(H3,36,39,40,41);7-9,13,20H,3-6,10-12,14-19,21-22H2,1-2H3,(H,35,42)(H3,32,34,36,37);7-10,15,23,37H,3-6,11-14,16-19H2,1-2H3,(H3,29,31,32,33)/t29-;;23-/m0.0/s1.

What are the key properties of 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate?

1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate has a molecular weight of 1840.31 g/mol, XLogP of 8.12, 51 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-2-(methylideneamino)oxyethanone;N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;(methylideneamino) N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]carbamate is sourced from PubChem (CID 163634228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).