(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

C38H42F2N8O5 — CID 166876138

About (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

(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 (PubChem CID 166876138) has the molecular formula C38H42F2N8O5 and a molecular weight of 728.80 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166876138
• Molecular Formula: C38H42F2N8O5
• Molecular Weight: 728.80 g/mol
• Exact Mass: 728.32
• IUPAC Name: (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
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3N(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)C2=O)c1F
• InChI: InChI=1S/C38H42F2N8O5/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+
• InChIKey: FSKCALBFBPOYPX-JXMROGBWSA-N
• XLogP: 6.12
• TPSA: 124.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.80
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3N(C(C)c3cccc(NC(=O)/C=C/CN(C)C)c3)C2=O)c1F.

What is the InChIKey of (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?

The InChIKey is FSKCALBFBPOYPX-JXMROGBWSA-N. The full InChI is InChI=1S/C38H42F2N8O5/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-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?

(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 has a molecular weight of 728.80 g/mol, XLogP of 6.12, 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-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 is sourced from PubChem (CID 166876138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).