N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

C25H26Cl2N8O5 — CID 86269796

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (PubChem CID 86269796) has the molecular formula C25H26Cl2N8O5 and a molecular weight of 589.44 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• PubChem CID: 86269796
• Molecular Formula: C25H26Cl2N8O5
• Molecular Weight: 589.44 g/mol
• Exact Mass: 588.14
• IUPAC Name: N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide
• SMILES: C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn[nH]1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C25H26Cl2N8O5/c1-4-19(36)30-15-11-40-12-16(15)31-24-28-8-13-9-34(22-20(26)17(38-2)7-18(39-3)21(22)27)25(37)35(23(13)32-24)10-14-5-6-29-33-14/h4-8,15-16H,1,9-12H2,2-3H3,(H,29,33)(H,30,36)(H,28,31,32)
• InChIKey: SREJYHNSIILXKL-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 146.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide?

The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide (CID 86269796) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is C=CC(=O)NC1COCC1Nc1ncc2c(n1)N(Cc1ccn[nH]1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is SREJYHNSIILXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N8O5/c1-4-19(36)30-15-11-40-12-16(15)31-24-28-8-13-9-34(22-20(26)17(38-2)7-18(39-3)21(22)27)25(37)35(23(13)32-24)10-14-5-6-29-33-14/h4-8,15-16H,1,9-12H2,2-3H3,(H,29,33)(H,30,36)(H,28,31,32).

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

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide has a molecular weight of 589.44 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-(1H-pyrazol-5-ylmethyl)-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 86269796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).