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

C129H191N35O18 — CID 159847276

IUPAC1-[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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide
SMILESC=NOCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1
InChIInChI=1S/C35H53N9O6.C34H51N9O5.C32H47N9O4.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;1-4-5-6-11-38-33-32-29(39-34(35)40-33)9-13-43(32)24-28-8-7-27(22-26(28)2)23-41-14-16-42(17-15-41)31(45)10-18-46-20-21-47-19-12-37-30(44)25-48-36-3;1-4-5-6-11-36-31-30-27(37-32(33)38-31)9-13-41(30)22-26-8-7-25(20-24(26)2)21-39-14-16-40(17-15-39)29(43)10-18-44-19-12-35-28(42)23-45-34-3;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);7-9,13,22H,3-6,10-12,14-21,23-25H2,1-2H3,(H,37,44)(H3,35,38,39,40);7-9,13,20H,3-6,10-12,14-19,21-23H2,1-2H3,(H,35,42)(H3,33,36,37,38);7-10,15,23,37H,3-6,11-14,16-19H2,1-2H3,(H3,29,31,32,33)/t29-;;;23-/m0..0/s1
InChIKeyNPLVFBKTKXINFY-LBYFCCDCSA-N
MW2520.17 g/mol
LogP10.32
Rot. Bonds74

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

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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide (PubChem CID 159847276) has the molecular formula C129H191N35O18 and a molecular weight of 2520.17 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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide.

Molecular Properties

Compound Name1-[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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide
PubChem CID159847276
Molecular FormulaC129H191N35O18
Molecular Weight2520.17 g/mol
Exact Mass2518.51
IUPAC Name1-[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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide
SMILESC=NOCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1
InChIInChI=1S/C35H53N9O6.C34H51N9O5.C32H47N9O4.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;1-4-5-6-11-38-33-32-29(39-34(35)40-33)9-13-43(32)24-28-8-7-27(22-26(28)2)23-41-14-16-42(17-15-41)31(45)10-18-46-20-21-47-19-12-37-30(44)25-48-36-3;1-4-5-6-11-36-31-30-27(37-32(33)38-31)9-13-41(30)22-26-8-7-25(20-24(26)2)21-39-14-16-40(17-15-39)29(43)10-18-44-19-12-35-28(42)23-45-34-3;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);7-9,13,22H,3-6,10-12,14-21,23-25H2,1-2H3,(H,37,44)(H3,35,38,39,40);7-9,13,20H,3-6,10-12,14-19,21-23H2,1-2H3,(H,35,42)(H3,33,36,37,38);7-10,15,23,37H,3-6,11-14,16-19H2,1-2H3,(H3,29,31,32,33)/t29-;;;23-/m0..0/s1
InChIKeyNPLVFBKTKXINFY-LBYFCCDCSA-N
XLogP10.32
TPSA629.51 Ų
H-Bond Donors13
H-Bond Acceptors46
Rotatable Bonds74
Heavy Atoms182
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002520.17
LogP ≤ 510.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide with MolForge

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Related Compounds

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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide?
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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide (CID 159847276) 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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide.
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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide?
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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide is C=NOCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide?
The InChIKey is NPLVFBKTKXINFY-LBYFCCDCSA-N. The full InChI is InChI=1S/C35H53N9O6.C34H51N9O5.C32H47N9O4.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;1-4-5-6-11-38-33-32-29(39-34(35)40-33)9-13-43(32)24-28-8-7-27(22-26(28)2)23-41-14-16-42(17-15-41)31(45)10-18-46-20-21-47-19-12-37-30(44)25-48-36-3;1-4-5-6-11-36-31-30-27(37-32(33)38-31)9-13-41(30)22-26-8-7-25(20-24(26)2)21-39-14-16-40(17-15-39)29(43)10-18-44-19-12-35-28(42)23-45-34-3;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);7-9,13,22H,3-6,10-12,14-21,23-25H2,1-2H3,(H,37,44)(H3,35,38,39,40);7-9,13,20H,3-6,10-12,14-19,21-23H2,1-2H3,(H,35,42)(H3,33,36,37,38);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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide?
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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide has a molecular weight of 2520.17 g/mol, XLogP of 10.32, 74 rotatable bonds, 13 hydrogen bond donors, and 46 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;N-[2-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide;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]-2-(methylideneamino)oxyacetamide is sourced from PubChem (CID 159847276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).