N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide

C49H49F2N11O6 — CID 87940039

IUPACN'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide
SMILESCCCCn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]c(Cc3ccc(NC(=O)CCC(=O)Nc4ccc(Cc5nc6c([nH]5)c(=O)n(Cc5c(F)cccc5F)c(=O)n6CCCC)cc4)nc3)nc21
InChIInChI=1S/C49H49F2N11O6/c1-3-5-23-59-44-42(46(65)61(48(59)67)28-31-11-8-7-9-12-31)56-39(58-44)26-32-17-20-37(52-27-32)54-41(64)22-21-40(63)53-33-18-15-30(16-19-33)25-38-55-43-45(57-38)60(24-6-4-2)49(68)62(47(43)66)29-34-35(50)13-10-14-36(34)51/h7-20,27H,3-6,21-26,28-29H2,1-2H3,(H,53,63)(H,55,57)(H,56,58)(H,52,54,64)
InChIKeyWDVSBLAGIFBDMT-UHFFFAOYSA-N
MW926.00 g/mol
LogP5.99
Rot. Bonds19

About N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide

N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide (PubChem CID 87940039) has the molecular formula C49H49F2N11O6 and a molecular weight of 926.00 g/mol. Its IUPAC name is N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide.

Molecular Properties

Compound NameN'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide
PubChem CID87940039
Molecular FormulaC49H49F2N11O6
Molecular Weight926.00 g/mol
Exact Mass925.38
IUPAC NameN'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide
SMILESCCCCn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]c(Cc3ccc(NC(=O)CCC(=O)Nc4ccc(Cc5nc6c([nH]5)c(=O)n(Cc5c(F)cccc5F)c(=O)n6CCCC)cc4)nc3)nc21
InChIInChI=1S/C49H49F2N11O6/c1-3-5-23-59-44-42(46(65)61(48(59)67)28-31-11-8-7-9-12-31)56-39(58-44)26-32-17-20-37(52-27-32)54-41(64)22-21-40(63)53-33-18-15-30(16-19-33)25-38-55-43-45(57-38)60(24-6-4-2)49(68)62(47(43)66)29-34-35(50)13-10-14-36(34)51/h7-20,27H,3-6,21-26,28-29H2,1-2H3,(H,53,63)(H,55,57)(H,56,58)(H,52,54,64)
InChIKeyWDVSBLAGIFBDMT-UHFFFAOYSA-N
XLogP5.99
TPSA216.45 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.00
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide?
The IUPAC name of N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide (CID 87940039) is N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide.
What is the SMILES notation for N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide?
The canonical SMILES for N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide is CCCCn1c(=O)n(Cc2ccccc2)c(=O)c2[nH]c(Cc3ccc(NC(=O)CCC(=O)Nc4ccc(Cc5nc6c([nH]5)c(=O)n(Cc5c(F)cccc5F)c(=O)n6CCCC)cc4)nc3)nc21.
What is the InChIKey of N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide?
The InChIKey is WDVSBLAGIFBDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49F2N11O6/c1-3-5-23-59-44-42(46(65)61(48(59)67)28-31-11-8-7-9-12-31)56-39(58-44)26-32-17-20-37(52-27-32)54-41(64)22-21-40(63)53-33-18-15-30(16-19-33)25-38-55-43-45(57-38)60(24-6-4-2)49(68)62(47(43)66)29-34-35(50)13-10-14-36(34)51/h7-20,27H,3-6,21-26,28-29H2,1-2H3,(H,53,63)(H,55,57)(H,56,58)(H,52,54,64).
What are the key properties of N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide?
N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide has a molecular weight of 926.00 g/mol, XLogP of 5.99, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide is sourced from PubChem (CID 87940039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).