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

C24H28F2N6O4 — CID 90436747

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

N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 90436747) has the molecular formula C24H28F2N6O4 and a molecular weight of 502.52 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 90436747
• Molecular Formula: C24H28F2N6O4
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.21
• IUPAC Name: N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2
• InChI: InChI=1S/C24H28F2N6O4/c1-5-18(33)28-14-8-6-7-9-15(14)29-23-27-11-13-12-32(24(34)31(2)22(13)30-23)21-19(25)16(35-3)10-17(36-4)20(21)26/h5,10-11,14-15H,1,6-9,12H2,2-4H3,(H,28,33)(H,27,29,30)/t14-,15+/m0/s1
• InChIKey: ZJBPDAGERDIOFR-LSDHHAIUSA-N
• XLogP: 3.37
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.37
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-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 90436747) is N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CCCC[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1F)C2.

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

The InChIKey is ZJBPDAGERDIOFR-LSDHHAIUSA-N. The full InChI is InChI=1S/C24H28F2N6O4/c1-5-18(33)28-14-8-6-7-9-15(14)29-23-27-11-13-12-32(24(34)31(2)22(13)30-23)21-19(25)16(35-3)10-17(36-4)20(21)26/h5,10-11,14-15H,1,6-9,12H2,2-4H3,(H,28,33)(H,27,29,30)/t14-,15+/m0/s1.

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

N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 502.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[[3-(2,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 90436747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).