3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide

C29H29N5O5 — CID 155560579

IUPAC3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C29H29N5O5/c1-36-23-10-12-24(13-11-23)39-28-26(32-27(35)20-4-3-5-25(18-20)37-2)19-30-29(33-28)31-21-6-8-22(9-7-21)34-14-16-38-17-15-34/h3-13,18-19H,14-17H2,1-2H3,(H,32,35)(H,30,31,33)
InChIKeyOQWJEPMOTPNIHU-UHFFFAOYSA-N
MW527.58 g/mol
LogP5.12
Rot. Bonds9

About 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide

3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide (PubChem CID 155560579) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
PubChem CID155560579
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide
SMILESCOc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(OC)c2)cc1
InChIInChI=1S/C29H29N5O5/c1-36-23-10-12-24(13-11-23)39-28-26(32-27(35)20-4-3-5-25(18-20)37-2)19-30-29(33-28)31-21-6-8-22(9-7-21)34-14-16-38-17-15-34/h3-13,18-19H,14-17H2,1-2H3,(H,32,35)(H,30,31,33)
InChIKeyOQWJEPMOTPNIHU-UHFFFAOYSA-N
XLogP5.12
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide 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 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The IUPAC name of 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide (CID 155560579) is 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide is COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2NC(=O)c2cccc(OC)c2)cc1.
What is the InChIKey of 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
The InChIKey is OQWJEPMOTPNIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-36-23-10-12-24(13-11-23)39-28-26(32-27(35)20-4-3-5-25(18-20)37-2)19-30-29(33-28)31-21-6-8-22(9-7-21)34-14-16-38-17-15-34/h3-13,18-19H,14-17H2,1-2H3,(H,32,35)(H,30,31,33).
What are the key properties of 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide?
3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide has a molecular weight of 527.58 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-(4-methoxyphenoxy)-2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 155560579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).