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

C33H34F2N8O4 — CID 161085446

About 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

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 (PubChem CID 161085446) has the molecular formula C33H34F2N8O4 and a molecular weight of 644.68 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-(pyrimidin-4-ylamino)-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-(pyrimidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 161085446
• Molecular Formula: C33H34F2N8O4
• Molecular Weight: 644.68 g/mol
• Exact Mass: 644.27
• IUPAC Name: 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
• SMILES: COc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccncn4)nc3N(C(C)c3cccc(CC(=O)/C=C/CN(C)C)c3)C2=O)c1F
• InChI: InChI=1S/C33H34F2N8O4/c1-20(22-9-6-8-21(14-22)15-24(44)10-7-13-41(2)3)43-31-23(17-37-32(40-31)39-27-11-12-36-19-38-27)18-42(33(43)45)30-28(34)25(46-4)16-26(47-5)29(30)35/h6-12,14,16-17,19-20H,13,15,18H2,1-5H3,(H,36,37,38,39,40)/b10-7+
• InChIKey: HGEUKMDRKGQMSR-JXMROGBWSA-N
• XLogP: 5.24
• TPSA: 125.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.68
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(pyrimidin-4-ylamino)-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-(pyrimidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 161085446) is 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.

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-(pyrimidin-4-ylamino)-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-(pyrimidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(F)c(N2Cc3cnc(Nc4ccncn4)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-(pyrimidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is HGEUKMDRKGQMSR-JXMROGBWSA-N. The full InChI is InChI=1S/C33H34F2N8O4/c1-20(22-9-6-8-21(14-22)15-24(44)10-7-13-41(2)3)43-31-23(17-37-32(40-31)39-27-11-12-36-19-38-27)18-42(33(43)45)30-28(34)25(46-4)16-26(47-5)29(30)35/h6-12,14,16-17,19-20H,13,15,18H2,1-5H3,(H,36,37,38,39,40)/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-(pyrimidin-4-ylamino)-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-(pyrimidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 644.68 g/mol, XLogP of 5.24, 12 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-(pyrimidin-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 161085446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).