N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide

C27H25N7O4S — CID 86267325

About N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide (PubChem CID 86267325) has the molecular formula C27H25N7O4S and a molecular weight of 543.61 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 86267325
• Molecular Formula: C27H25N7O4S
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.17
• IUPAC Name: N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nccs2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2
• InChI: InChI=1S/C27H25N7O4S/c1-5-23(35)30-22-10-16(25-28-8-9-39-25)6-7-21(22)31-26-29-14-17-15-34(27(36)33(2)24(17)32-26)18-11-19(37-3)13-20(12-18)38-4/h5-14H,1,15H2,2-4H3,(H,30,35)(H,29,31,32)
• InChIKey: UCROYIJNAORCMT-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 121.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide (CID 86267325) is N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nccs2)ccc1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)cc(OC)c1)C2.

What is the InChIKey of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide?

The InChIKey is UCROYIJNAORCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O4S/c1-5-23(35)30-22-10-16(25-28-8-9-39-25)6-7-21(22)31-26-29-14-17-15-34(27(36)33(2)24(17)32-26)18-11-19(37-3)13-20(12-18)38-4/h5-14H,1,15H2,2-4H3,(H,30,35)(H,29,31,32).

What are the key properties of N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide?

N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide has a molecular weight of 543.61 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 86267325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).