N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide

C54H39N9O7 — CID 123774108

IUPACN-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide
SMILESC=C(C#N)C(=O)Nc1cccc(Oc2ncncc2-c2ccc(Oc3cccc(C=C(C#N)C(=O)Nc4cccc(Oc5ncnc(N)c5-c5ccc(OCc6ccccc6)c(OC)c5)c4)c3)cc2)c1
InChIInChI=1S/C54H39N9O7/c1-34(28-55)51(64)62-40-12-7-15-44(26-40)69-53-46(30-58-32-60-53)37-17-20-42(21-18-37)68-43-14-6-11-36(24-43)23-39(29-56)52(65)63-41-13-8-16-45(27-41)70-54-49(50(57)59-33-61-54)38-19-22-47(48(25-38)66-2)67-31-35-9-4-3-5-10-35/h3-27,30,32-33H,1,31H2,2H3,(H,62,64)(H,63,65)(H2,57,59,61)
InChIKeyLVBBHGZLPODQKV-UHFFFAOYSA-N
MW925.96 g/mol
LogP10.71
Rot. Bonds17

About N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide

N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide (PubChem CID 123774108) has the molecular formula C54H39N9O7 and a molecular weight of 925.96 g/mol. Its IUPAC name is N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide
PubChem CID123774108
Molecular FormulaC54H39N9O7
Molecular Weight925.96 g/mol
Exact Mass925.30
IUPAC NameN-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide
SMILESC=C(C#N)C(=O)Nc1cccc(Oc2ncncc2-c2ccc(Oc3cccc(C=C(C#N)C(=O)Nc4cccc(Oc5ncnc(N)c5-c5ccc(OCc6ccccc6)c(OC)c5)c4)c3)cc2)c1
InChIInChI=1S/C54H39N9O7/c1-34(28-55)51(64)62-40-12-7-15-44(26-40)69-53-46(30-58-32-60-53)37-17-20-42(21-18-37)68-43-14-6-11-36(24-43)23-39(29-56)52(65)63-41-13-8-16-45(27-41)70-54-49(50(57)59-33-61-54)38-19-22-47(48(25-38)66-2)67-31-35-9-4-3-5-10-35/h3-27,30,32-33H,1,31H2,2H3,(H,62,64)(H,63,65)(H2,57,59,61)
InChIKeyLVBBHGZLPODQKV-UHFFFAOYSA-N
XLogP10.71
TPSA229.51 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.96
LogP ≤ 510.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]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

Related Compounds

N-[3-[6-amino-5-[6-(2-fluorophenoxy)-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
CID 90225963
N-[3-[4-amino-6-(4-phenoxyanilino)pyrimidin-5-yl]phenyl]-2-cyanoprop-2-enamide
CID 90226010
N-[3-[6-amino-5-(3-fluoro-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-chloroacetamide
CID 89266824
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 3278161
3-[[4-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 94842961
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070943
(Z)-2-cyano-N-(3,4-dimethylphenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 94841572
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
4-[[4-[(E)-2-cyano-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6292391
5-[[4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 124550204
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2208562
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide (CID 123774108) is N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide is C=C(C#N)C(=O)Nc1cccc(Oc2ncncc2-c2ccc(Oc3cccc(C=C(C#N)C(=O)Nc4cccc(Oc5ncnc(N)c5-c5ccc(OCc6ccccc6)c(OC)c5)c4)c3)cc2)c1.
What is the InChIKey of N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide?
The InChIKey is LVBBHGZLPODQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N9O7/c1-34(28-55)51(64)62-40-12-7-15-44(26-40)69-53-46(30-58-32-60-53)37-17-20-42(21-18-37)68-43-14-6-11-36(24-43)23-39(29-56)52(65)63-41-13-8-16-45(27-41)70-54-49(50(57)59-33-61-54)38-19-22-47(48(25-38)66-2)67-31-35-9-4-3-5-10-35/h3-27,30,32-33H,1,31H2,2H3,(H,62,64)(H,63,65)(H2,57,59,61).
What are the key properties of N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide?
N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide has a molecular weight of 925.96 g/mol, XLogP of 10.71, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-5-(3-methoxy-4-phenylmethoxyphenyl)pyrimidin-4-yl]oxyphenyl]-2-cyano-3-[3-[4-[4-[3-(2-cyanoprop-2-enoylamino)phenoxy]pyrimidin-5-yl]phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 123774108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).