3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide

C31H26N4O3 — CID 123284414

IUPAC3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C=Cc1ccc2ccc(Oc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)cc2c1
InChIInChI=1S/C31H26N4O3/c1-35(2)28(36)17-9-21-8-10-22-11-16-27(19-24(22)18-21)38-31-29(30(32)33-20-34-31)23-12-14-26(15-13-23)37-25-6-4-3-5-7-25/h3-20H,1-2H3,(H2,32,33,34)
InChIKeyJNALCZWOTZUAHM-UHFFFAOYSA-N
MW502.57 g/mol
LogP6.57
Rot. Bonds7

About 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide

3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide (PubChem CID 123284414) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide
PubChem CID123284414
Molecular FormulaC31H26N4O3
Molecular Weight502.57 g/mol
Exact Mass502.20
IUPAC Name3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)C=Cc1ccc2ccc(Oc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)cc2c1
InChIInChI=1S/C31H26N4O3/c1-35(2)28(36)17-9-21-8-10-22-11-16-27(19-24(22)18-21)38-31-29(30(32)33-20-34-31)23-12-14-26(15-13-23)37-25-6-4-3-5-7-25/h3-20H,1-2H3,(H2,32,33,34)
InChIKeyJNALCZWOTZUAHM-UHFFFAOYSA-N
XLogP6.57
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.57
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide?
The IUPAC name of 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide (CID 123284414) is 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide.
What is the SMILES notation for 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide?
The canonical SMILES for 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)C=Cc1ccc2ccc(Oc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)cc2c1.
What is the InChIKey of 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide?
The InChIKey is JNALCZWOTZUAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-35(2)28(36)17-9-21-8-10-22-11-16-27(19-24(22)18-21)38-31-29(30(32)33-20-34-31)23-12-14-26(15-13-23)37-25-6-4-3-5-7-25/h3-20H,1-2H3,(H2,32,33,34).
What are the key properties of 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide?
3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 502.57 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 123284414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).