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

C24H27BrF2N6O4 — CID 153290968

About N-[(1S,2R)-2-[[3-(2-bromo-4,6-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-bromo-4,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 153290968) has the molecular formula C24H27BrF2N6O4 and a molecular weight of 581.42 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-(2-bromo-4,6-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-bromo-4,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 153290968
• Molecular Formula: C24H27BrF2N6O4
• Molecular Weight: 581.42 g/mol
• Exact Mass: 580.12
• IUPAC Name: N-[(1S,2R)-2-[[3-(2-bromo-4,6-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)c(F)c(OC)c1Br)C2
• InChI: InChI=1S/C24H27BrF2N6O4/c1-5-15(34)29-13-8-6-7-9-14(13)30-23-28-10-12-11-33(24(35)32(2)22(12)31-23)19-16(25)20(36-3)18(27)21(37-4)17(19)26/h5,10,13-14H,1,6-9,11H2,2-4H3,(H,29,34)(H,28,30,31)/t13-,14+/m0/s1
• InChIKey: IXERYHIVYTZHNN-UONOGXRCSA-N
• XLogP: 4.14
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.42
LogP ≤ 5	4.14
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-bromo-4,6-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-bromo-4,6-difluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 153290968) is N-[(1S,2R)-2-[[3-(2-bromo-4,6-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-bromo-4,6-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-bromo-4,6-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)c(F)c(OC)c1Br)C2.

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

The InChIKey is IXERYHIVYTZHNN-UONOGXRCSA-N. The full InChI is InChI=1S/C24H27BrF2N6O4/c1-5-15(34)29-13-8-6-7-9-14(13)30-23-28-10-12-11-33(24(35)32(2)22(12)31-23)19-16(25)20(36-3)18(27)21(37-4)17(19)26/h5,10,13-14H,1,6-9,11H2,2-4H3,(H,29,34)(H,28,30,31)/t13-,14+/m0/s1.

What are the key properties of N-[(1S,2R)-2-[[3-(2-bromo-4,6-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-bromo-4,6-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 581.42 g/mol, XLogP of 4.14, 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-bromo-4,6-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 153290968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).