N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide

C34H51N11O4 — CID 178057704

IUPACN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide
SMILESCCCCOc1nc(N)c(NC)c(N(C=O)Cc2ccc(CN3CCC(c4nnc5n4CCN(C(=O)CCCCCON)C5)CC3)cc2)n1
InChIInChI=1S/C34H51N11O4/c1-3-4-19-48-34-38-31(35)30(37-2)33(39-34)44(24-46)22-26-11-9-25(10-12-26)21-42-15-13-27(14-16-42)32-41-40-28-23-43(17-18-45(28)32)29(47)8-6-5-7-20-49-36/h9-12,24,27,37H,3-8,13-23,36H2,1-2H3,(H2,35,38,39)
InChIKeyNLYUQKOLRSQBRJ-UHFFFAOYSA-N
MW677.86 g/mol
LogP3.21
Rot. Bonds18

About N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide

N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide (PubChem CID 178057704) has the molecular formula C34H51N11O4 and a molecular weight of 677.86 g/mol. Its IUPAC name is N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide.

Molecular Properties

Compound NameN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide
PubChem CID178057704
Molecular FormulaC34H51N11O4
Molecular Weight677.86 g/mol
Exact Mass677.41
IUPAC NameN-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide
SMILESCCCCOc1nc(N)c(NC)c(N(C=O)Cc2ccc(CN3CCC(c4nnc5n4CCN(C(=O)CCCCCON)C5)CC3)cc2)n1
InChIInChI=1S/C34H51N11O4/c1-3-4-19-48-34-38-31(35)30(37-2)33(39-34)44(24-46)22-26-11-9-25(10-12-26)21-42-15-13-27(14-16-42)32-41-40-28-23-43(17-18-45(28)32)29(47)8-6-5-7-20-49-36/h9-12,24,27,37H,3-8,13-23,36H2,1-2H3,(H2,35,38,39)
InChIKeyNLYUQKOLRSQBRJ-UHFFFAOYSA-N
XLogP3.21
TPSA182.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide with MolForge

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Related Compounds

(2S)-2-amino-3-[4-[(E)-N-[6-[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-6-oxohexoxy]-C-methylcarbonimidoyl]phenyl]propanoic acid
CID 178057771
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[(4-propylphenyl)methyl]formamide
CID 178057739
tert-butyl 3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-3-methoxycarbonylphenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 178057779
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[3-[4-[(dimethylamino)methyl]phenoxy]propyl]formamide
CID 145477248
N-[4-[[[3-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-hydroxymethoxy]methyl]phenyl]-2-[[2-[3-[2-[2-[2-(2-aminooxyethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]-5-(carbamoylamino)pentanamide
CID 178057756
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[6-methyl-3-(pyrrolidin-1-ylmethyl)cyclohexa-1,3-dien-1-yl]phenyl]methyl]-2-oxoacetamide
CID 91502142
methyl 2-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]-5-[[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methyl]benzoate
CID 178057860
2-[3-[4-[5-[[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-formylamino]pentyl]piperazin-1-yl]phenyl]acetic acid
CID 143428635
9-[[4-[[4-[1-[3-(2-aminooxyethoxy)propanoyl]piperidin-4-yl]piperidin-1-yl]methyl]phenyl]methyl]-2-butoxy-7H-purin-8-one
CID 169083292
tert-butyl N-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 175438234
N-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethyl]-3-(methylamino)propanamide
CID 162737117
N-[(2S)-1-[2-[1-[[4-[(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)methyl]phenyl]methyl]piperidin-4-yl]ethylamino]-6-[(2-aminooxyacetyl)amino]-1-oxohexan-2-yl]octanamide
CID 162737133

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide?
The IUPAC name of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide (CID 178057704) is N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide.
What is the SMILES notation for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide?
The canonical SMILES for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide is CCCCOc1nc(N)c(NC)c(N(C=O)Cc2ccc(CN3CCC(c4nnc5n4CCN(C(=O)CCCCCON)C5)CC3)cc2)n1.
What is the InChIKey of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide?
The InChIKey is NLYUQKOLRSQBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N11O4/c1-3-4-19-48-34-38-31(35)30(37-2)33(39-34)44(24-46)22-26-11-9-25(10-12-26)21-42-15-13-27(14-16-42)32-41-40-28-23-43(17-18-45(28)32)29(47)8-6-5-7-20-49-36/h9-12,24,27,37H,3-8,13-23,36H2,1-2H3,(H2,35,38,39).
What are the key properties of N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide?
N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide has a molecular weight of 677.86 g/mol, XLogP of 3.21, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2-butoxy-5-(methylamino)pyrimidin-4-yl]-N-[[4-[[4-[7-(6-aminooxyhexanoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]methyl]phenyl]methyl]formamide is sourced from PubChem (CID 178057704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).