N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C25H28F4N6O4 — CID 90436820

About N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 90436820) has the molecular formula C25H28F4N6O4 and a molecular weight of 552.53 g/mol. Its IUPAC name is N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 90436820
• Molecular Formula: C25H28F4N6O4
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.21
• IUPAC Name: N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(CC(F)F)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C25H28F4N6O4/c1-4-19(36)31-14-7-5-6-8-15(14)32-24-30-10-13-11-34(25(37)35(12-18(26)27)23(13)33-24)22-20(28)16(38-2)9-17(39-3)21(22)29/h4,9-10,14-15,18H,1,5-8,11-12H2,2-3H3,(H,31,36)(H,30,32,33)
• InChIKey: DNDGJZZNIBAZBI-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 90436820) is N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(CC(F)F)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2.

What is the InChIKey of N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is DNDGJZZNIBAZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N6O4/c1-4-19(36)31-14-7-5-6-8-15(14)32-24-30-10-13-11-34(25(37)35(12-18(26)27)23(13)33-24)22-20(28)16(38-2)9-17(39-3)21(22)29/h4,9-10,14-15,18H,1,5-8,11-12H2,2-3H3,(H,31,36)(H,30,32,33).

What are the key properties of N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 552.53 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-(2,2-difluoroethyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 90436820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).