N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C29H38N6O5 — CID 123535962

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

N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 123535962) has the molecular formula C29H38N6O5 and a molecular weight of 550.66 g/mol. Its IUPAC name is N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 123535962
• Molecular Formula: C29H38N6O5
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.29
• IUPAC Name: N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CC(C2CCC2)CCC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2
• InChI: InChI=1S/C29H38N6O5/c1-6-25(36)31-22-12-18(17-8-7-9-17)10-11-21(22)32-28-30-15-19-16-35(29(37)34(2)27(19)33-28)20-13-23(38-3)26(40-5)24(14-20)39-4/h6,13-15,17-18,21-22H,1,7-12,16H2,2-5H3,(H,31,36)(H,30,32,33)
• InChIKey: KOLHJUQSSZRSKH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 118.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 123535962) is N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

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

The canonical SMILES for N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CC(C2CCC2)CCC1Nc1ncc2c(n1)N(C)C(=O)N(c1cc(OC)c(OC)c(OC)c1)C2.

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

The InChIKey is KOLHJUQSSZRSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O5/c1-6-25(36)31-22-12-18(17-8-7-9-17)10-11-21(22)32-28-30-15-19-16-35(29(37)34(2)27(19)33-28)20-13-23(38-3)26(40-5)24(14-20)39-4/h6,13-15,17-18,21-22H,1,7-12,16H2,2-5H3,(H,31,36)(H,30,32,33).

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

N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 550.66 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-cyclobutyl-2-[[1-methyl-2-oxo-3-(3,4,5-trimethoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 123535962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).