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

C28H29Cl2N7O4 — CID 86267529

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

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-piperidin-4-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (PubChem CID 86267529) has the molecular formula C28H29Cl2N7O4 and a molecular weight of 598.49 g/mol. Its IUPAC name is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-piperidin-4-yl-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)-2-oxo-1-piperidin-4-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 86267529
• Molecular Formula: C28H29Cl2N7O4
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.17
• IUPAC Name: N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-piperidin-4-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C1CCNCC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
• InChI: InChI=1S/C28H29Cl2N7O4/c1-4-22(38)33-18-7-5-6-8-19(18)34-27-32-14-16-15-36(25-23(29)20(40-2)13-21(41-3)24(25)30)28(39)37(26(16)35-27)17-9-11-31-12-10-17/h4-8,13-14,17,31H,1,9-12,15H2,2-3H3,(H,33,38)(H,32,34,35)
• InChIKey: ATIBHZWHRDPVJM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
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-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-piperidin-4-yl-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)-2-oxo-1-piperidin-4-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide (CID 86267529) is N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-piperidin-4-yl-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)-2-oxo-1-piperidin-4-yl-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)-2-oxo-1-piperidin-4-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(C1CCNCC1)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)-2-oxo-1-piperidin-4-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ATIBHZWHRDPVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7O4/c1-4-22(38)33-18-7-5-6-8-19(18)34-27-32-14-16-15-36(25-23(29)20(40-2)13-21(41-3)24(25)30)28(39)37(26(16)35-27)17-9-11-31-12-10-17/h4-8,13-14,17,31H,1,9-12,15H2,2-3H3,(H,33,38)(H,32,34,35).

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

N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-piperidin-4-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide has a molecular weight of 598.49 g/mol, XLogP of 5.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-1-piperidin-4-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 86267529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).