6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

C26H29Cl2N5O5 — CID 118296035

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118296035) has the molecular formula C26H29Cl2N5O5 and a molecular weight of 562.45 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118296035
• Molecular Formula: C26H29Cl2N5O5
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.15
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCCC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
• InChI: InChI=1S/C26H29Cl2N5O5/c1-5-20(34)32-8-6-7-16(14-32)38-10-9-33-24-15(13-30-26(29-2)31-24)11-17(25(33)35)21-22(27)18(36-3)12-19(37-4)23(21)28/h5,11-13,16H,1,6-10,14H2,2-4H3,(H,29,30,31)
• InChIKey: DIVGFMHEBBBJGH-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
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 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one (CID 118296035) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCCC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is DIVGFMHEBBBJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O5/c1-5-20(34)32-8-6-7-16(14-32)38-10-9-33-24-15(13-30-26(29-2)31-24)11-17(25(33)35)21-22(27)18(36-3)12-19(37-4)23(21)28/h5,11-13,16H,1,6-10,14H2,2-4H3,(H,29,30,31).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 562.45 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-(1-prop-2-enoylpiperidin-3-yl)oxyethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118296035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).