(E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide

C38H42Cl2N8O5 — CID 166876190

IUPAC(E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3N(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)C2=O)c1Cl
InChIInChI=1S/C38H42Cl2N8O5/c1-24(25-8-6-9-28(20-25)42-32(49)10-7-15-45(2)3)48-36-26(23-47(38(48)50)35-33(39)30(51-4)21-31(52-5)34(35)40)22-41-37(44-36)43-27-11-13-29(14-12-27)46-16-18-53-19-17-46/h6-14,20-22,24H,15-19,23H2,1-5H3,(H,42,49)(H,41,43,44)/b10-7+
InChIKeyMVSHIQMJLNMANX-JXMROGBWSA-N
MW761.71 g/mol
LogP7.14
Rot. Bonds12

About (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 166876190) has the molecular formula C38H42Cl2N8O5 and a molecular weight of 761.71 g/mol. Its IUPAC name is (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID166876190
Molecular FormulaC38H42Cl2N8O5
Molecular Weight761.71 g/mol
Exact Mass760.27
IUPAC Name(E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3N(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)C2=O)c1Cl
InChIInChI=1S/C38H42Cl2N8O5/c1-24(25-8-6-9-28(20-25)42-32(49)10-7-15-45(2)3)48-36-26(23-47(38(48)50)35-33(39)30(51-4)21-31(52-5)34(35)40)22-41-37(44-36)43-27-11-13-29(14-12-27)46-16-18-53-19-17-46/h6-14,20-22,24H,15-19,23H2,1-5H3,(H,42,49)(H,41,43,44)/b10-7+
InChIKeyMVSHIQMJLNMANX-JXMROGBWSA-N
XLogP7.14
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.71
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-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

(E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 166876138
(E)-N-[3-[1-[7-anilino-3-(2,6-difluoro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 166876107
3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]ethyl]-7-(4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 161085449
7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 162185190
3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-[1-[3-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]phenyl]ethyl]-7-(pyrimidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 161085446
7-anilino-3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316977
(E)-N-[3-[1-[3-(2,6-difluoro-3,5-dimethoxyphenyl)-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2-oxo-1,6-naphthyridin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 166876199
(E)-N-[3-[1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-oxo-2-(pyridin-4-ylamino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 166876270
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317433
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(4-fluoro-3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 157284899
3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(3,5-difluoroanilino)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135317122
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135318528

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 166876190) is (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3N(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)C2=O)c1Cl.
What is the InChIKey of (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is MVSHIQMJLNMANX-JXMROGBWSA-N. The full InChI is InChI=1S/C38H42Cl2N8O5/c1-24(25-8-6-9-28(20-25)42-32(49)10-7-15-45(2)3)48-36-26(23-47(38(48)50)35-33(39)30(51-4)21-31(52-5)34(35)40)22-41-37(44-36)43-27-11-13-29(14-12-27)46-16-18-53-19-17-46/h6-14,20-22,24H,15-19,23H2,1-5H3,(H,42,49)(H,41,43,44)/b10-7+.
What are the key properties of (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 761.71 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[1-[3-(2,6-dichloro-3,5-dimethoxyphenyl)-7-(4-morpholin-4-ylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]ethyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166876190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).