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

C39H43F2N7O5 — CID 161085449

About 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

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 (PubChem CID 161085449) has the molecular formula C39H43F2N7O5 and a molecular weight of 727.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161085449
• Molecular Formula: C39H43F2N7O5
• Molecular Weight: 727.81 g/mol
• Exact Mass: 727.33
• IUPAC Name: 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
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccc(N5CCOCC5)cc4)nc3N(C(C)c3cccc(CC(=O)/C=C/CN(C)C)c3)C2=O)c1F
• InChI: InChI=1S/C39H43F2N7O5/c1-25(27-9-6-8-26(20-27)21-31(49)10-7-15-45(2)3)48-37-28(24-47(39(48)50)36-34(40)32(51-4)22-33(52-5)35(36)41)23-42-38(44-37)43-29-11-13-30(14-12-29)46-16-18-53-19-17-46/h6-14,20,22-23,25H,15-19,21,24H2,1-5H3,(H,42,43,44)/b10-7+
• InChIKey: NVVDFNKQKIQLKO-JXMROGBWSA-N
• XLogP: 6.29
• TPSA: 112.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.81
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is NVVDFNKQKIQLKO-JXMROGBWSA-N. The full InChI is InChI=1S/C39H43F2N7O5/c1-25(27-9-6-8-26(20-27)21-31(49)10-7-15-45(2)3)48-37-28(24-47(39(48)50)36-34(40)32(51-4)22-33(52-5)35(36)41)23-42-38(44-37)43-29-11-13-30(14-12-29)46-16-18-53-19-17-46/h6-14,20,22-23,25H,15-19,21,24H2,1-5H3,(H,42,43,44)/b10-7+.

What are the key properties of 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?

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 has a molecular weight of 727.81 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161085449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).