N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide

C28H32N7O3+ — CID 123800526

IUPACN-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2[nH+]c(Nc3cc(C)c(C4CCN(C)CC4)cc3OC)nc3nc[nH]c23)c1
InChIInChI=1S/C28H31N7O3/c1-5-24(36)31-19-7-6-8-20(14-19)38-27-25-26(30-16-29-25)33-28(34-27)32-22-13-17(2)21(15-23(22)37-4)18-9-11-35(3)12-10-18/h5-8,13-16,18H,1,9-12H2,2-4H3,(H,31,36)(H2,29,30,32,33,34)/p+1
InChIKeyNZZRBLRSYHFOJN-UHFFFAOYSA-O
MW514.61 g/mol
LogP4.56
Rot. Bonds8

About N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide

N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide (PubChem CID 123800526) has the molecular formula C28H32N7O3+ and a molecular weight of 514.61 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide
PubChem CID123800526
Molecular FormulaC28H32N7O3+
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC NameN-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Oc2[nH+]c(Nc3cc(C)c(C4CCN(C)CC4)cc3OC)nc3nc[nH]c23)c1
InChIInChI=1S/C28H31N7O3/c1-5-24(36)31-19-7-6-8-20(14-19)38-27-25-26(30-16-29-25)33-28(34-27)32-22-13-17(2)21(15-23(22)37-4)18-9-11-35(3)12-10-18/h5-8,13-16,18H,1,9-12H2,2-4H3,(H,31,36)(H2,29,30,32,33,34)/p+1
InChIKeyNZZRBLRSYHFOJN-UHFFFAOYSA-O
XLogP4.56
TPSA118.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4-methyl-1,3-thiazol-5-yl]oxy]phenyl]prop-2-enamide
CID 88911926
N-[3-[2-(2,4-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966797
N-[3-[2-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanylphenyl]prop-2-enamide
CID 58408055
N-[3-[2-(2,3-dimethoxyanilino)-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67966802
N-[3-[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxyphenyl]prop-2-enamide
CID 122186141
N-[3-[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-5-morpholin-4-ylpyrimidin-1-ium-4-yl]oxyphenyl]prop-2-enamide
CID 153343427
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 67978313
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide
CID 71695662
N-[3-[[5-chloro-2-[[3-methyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-pyridinyl]oxy]phenyl]prop-2-enamide
CID 58407995
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[5-methoxy-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 59174589
N-[3-[6,7-dimethoxy-4-[(1-methylpiperidin-4-yl)amino]quinazolin-2-yl]phenyl]prop-2-enamide
CID 169450111

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide (CID 123800526) is N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2[nH+]c(Nc3cc(C)c(C4CCN(C)CC4)cc3OC)nc3nc[nH]c23)c1.
What is the InChIKey of N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide?
The InChIKey is NZZRBLRSYHFOJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31N7O3/c1-5-24(36)31-19-7-6-8-20(14-19)38-27-25-26(30-16-29-25)33-28(34-27)32-22-13-17(2)21(15-23(22)37-4)18-9-11-35(3)12-10-18/h5-8,13-16,18H,1,9-12H2,2-4H3,(H,31,36)(H2,29,30,32,33,34)/p+1.
What are the key properties of N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide?
N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide has a molecular weight of 514.61 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7H-purin-1-ium-6-yl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 123800526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).