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

C28H26Cl2N8O4 — CID 86268770

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

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 86268770) has the molecular formula C28H26Cl2N8O4 and a molecular weight of 609.47 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 86268770
• Molecular Formula: C28H26Cl2N8O4
• Molecular Weight: 609.47 g/mol
• Exact Mass: 608.15
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1ccn(C)n1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C28H26Cl2N8O4/c1-5-22(39)32-18-8-6-7-9-19(18)33-27-31-13-16-14-37(25-23(29)20(41-3)12-21(42-4)24(25)30)28(40)38(26(16)34-27)15-17-10-11-36(2)35-17/h5-13H,1,14-15H2,2-4H3,(H,32,39)(H,31,33,34)
• InChIKey: VRMDTRQTOKFDJC-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.47
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 86268770) is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(Cc1ccn(C)n1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.

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

The InChIKey is VRMDTRQTOKFDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N8O4/c1-5-22(39)32-18-8-6-7-9-19(18)33-27-31-13-16-14-37(25-23(29)20(41-3)12-21(42-4)24(25)30)28(40)38(26(16)34-27)15-17-10-11-36(2)35-17/h5-13H,1,14-15H2,2-4H3,(H,32,39)(H,31,33,34).

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

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 609.47 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(1-methylpyrazol-3-yl)methyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 86268770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).