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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).