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

C28H30BrFN6O4 — CID 163765266

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

N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide (PubChem CID 163765266) has the molecular formula C28H30BrFN6O4 and a molecular weight of 613.49 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide
• PubChem CID: 163765266
• Molecular Formula: C28H30BrFN6O4
• Molecular Weight: 613.49 g/mol
• Exact Mass: 612.15
• IUPAC Name: N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCC(C2=CC=C2)C[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1Br)C2
• InChI: InChI=1S/C28H30BrFN6O4/c1-5-22(37)32-18-10-9-16(15-7-6-8-15)11-19(18)33-27-31-13-17-14-36(28(38)35(2)26(17)34-27)25-23(29)20(39-3)12-21(40-4)24(25)30/h5-8,12-13,16,18-19H,1,9-11,14H2,2-4H3,(H,32,37)(H,31,33,34)/t16?,18-,19+/m0/s1
• InChIKey: MBSKHWILBOJCBQ-NGFYBIIMSA-N
• XLogP: 4.72
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.49
LogP ≤ 5	4.72
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-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide (CID 163765266) is N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide.

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

The canonical SMILES for N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CCC(C2=CC=C2)C[C@H]1Nc1ncc2c(n1)N(C)C(=O)N(c1c(F)c(OC)cc(OC)c1Br)C2.

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

The InChIKey is MBSKHWILBOJCBQ-NGFYBIIMSA-N. The full InChI is InChI=1S/C28H30BrFN6O4/c1-5-22(37)32-18-10-9-16(15-7-6-8-15)11-19(18)33-27-31-13-17-14-36(28(38)35(2)26(17)34-27)25-23(29)20(39-3)12-21(40-4)24(25)30/h5-8,12-13,16,18-19H,1,9-11,14H2,2-4H3,(H,32,37)(H,31,33,34)/t16?,18-,19+/m0/s1.

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

N-[(1S,2R)-2-[[3-(2-bromo-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide has a molecular weight of 613.49 g/mol, XLogP of 4.72, 8 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-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(cyclobutadienyl)cyclohexyl]prop-2-enamide is sourced from PubChem (CID 163765266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).