4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C42H47N9O8 — CID 154977820

IUPAC4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)COCCOCCNc2cccc3c2C(=O)N(C(C=O)CCC(=O)NC)C3=O)C1
InChIInChI=1S/C42H47N9O8/c1-45-34(53)17-14-29(24-52)51-41(55)32-10-5-11-33(36(32)42(51)56)46-18-20-57-21-22-58-25-35(54)50-19-6-7-28(23-50)49-40-37(39(44)47-26-48-40)38(43)27-12-15-31(16-13-27)59-30-8-3-2-4-9-30/h2-5,8-13,15-16,24,26,28-29,43,46H,6-7,14,17-23,25H2,1H3,(H,45,53)(H3,44,47,48,49)/b43-38+
InChIKeyDXADEHPKMCRGQF-ACBUMRBESA-N
MW805.89 g/mol
LogP3.51
Rot. Bonds20

About 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 154977820) has the molecular formula C42H47N9O8 and a molecular weight of 805.89 g/mol. Its IUPAC name is 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID154977820
Molecular FormulaC42H47N9O8
Molecular Weight805.89 g/mol
Exact Mass805.35
IUPAC Name4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILES[H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)COCCOCCNc2cccc3c2C(=O)N(C(C=O)CCC(=O)NC)C3=O)C1
InChIInChI=1S/C42H47N9O8/c1-45-34(53)17-14-29(24-52)51-41(55)32-10-5-11-33(36(32)42(51)56)46-18-20-57-21-22-58-25-35(54)50-19-6-7-28(23-50)49-40-37(39(44)47-26-48-40)38(43)27-12-15-31(16-13-27)59-30-8-3-2-4-9-30/h2-5,8-13,15-16,24,26,28-29,43,46H,6-7,14,17-23,25H2,1H3,(H,45,53)(H3,44,47,48,49)/b43-38+
InChIKeyDXADEHPKMCRGQF-ACBUMRBESA-N
XLogP3.51
TPSA231.26 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.89
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide with MolForge

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Related Compounds

4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154977823
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-4-[methyl(oxetan-3-yl)amino]but-2-en-1-one
CID 144509700
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
tert-butyl 3-[7-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.5]nonan-2-yl]azetidine-1-carboxylate
CID 167207189
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
ethane;4-[4-(ethylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171627716
1-(4-methylpiperazin-1-yl)ethanone;5-(4-phenoxybenzenecarboximidoyl)-4-N-spiro[3.3]heptan-2-ylpyrimidine-4,6-diamine
CID 178016273
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 154977820) is 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is [H]/N=C(\c1ccc(Oc2ccccc2)cc1)c1c(N)ncnc1NC1CCCN(C(=O)COCCOCCNc2cccc3c2C(=O)N(C(C=O)CCC(=O)NC)C3=O)C1.
What is the InChIKey of 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is DXADEHPKMCRGQF-ACBUMRBESA-N. The full InChI is InChI=1S/C42H47N9O8/c1-45-34(53)17-14-29(24-52)51-41(55)32-10-5-11-33(36(32)42(51)56)46-18-20-57-21-22-58-25-35(54)50-19-6-7-28(23-50)49-40-37(39(44)47-26-48-40)38(43)27-12-15-31(16-13-27)59-30-8-3-2-4-9-30/h2-5,8-13,15-16,24,26,28-29,43,46H,6-7,14,17-23,25H2,1H3,(H,45,53)(H3,44,47,48,49)/b43-38+.
What are the key properties of 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 805.89 g/mol, XLogP of 3.51, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[2-[2-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 154977820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).