2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one

C26H30Cl2N6O4 — CID 118296043

About 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one

2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118296043) has the molecular formula C26H30Cl2N6O4 and a molecular weight of 561.47 g/mol. Its IUPAC name is 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118296043
• Molecular Formula: C26H30Cl2N6O4
• Molecular Weight: 561.47 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCC(N(C)CCn2c(=O)c(-c3c(Cl)cc(OC)c(OC)c3Cl)cc3cnc(N)nc32)CC1
• InChI: InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-8-6-16(7-9-33)32(2)10-11-34-24-15(14-30-26(29)31-24)12-17(25(34)36)21-18(27)13-19(37-3)23(38-4)22(21)28/h5,12-14,16H,1,6-11H2,2-4H3,(H2,29,30,31)
• InChIKey: GURALZNFIFNYLV-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.47
LogP ≤ 5	3.47
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 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 118296043) is 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCC(N(C)CCn2c(=O)c(-c3c(Cl)cc(OC)c(OC)c3Cl)cc3cnc(N)nc32)CC1.

What is the InChIKey of 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GURALZNFIFNYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N6O4/c1-5-20(35)33-8-6-16(7-9-33)32(2)10-11-34-24-15(14-30-26(29)31-24)12-17(25(34)36)21-18(27)13-19(37-3)23(38-4)22(21)28/h5,12-14,16H,1,6-11H2,2-4H3,(H2,29,30,31).

What are the key properties of 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 561.47 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-(2,6-dichloro-3,4-dimethoxyphenyl)-8-[2-[methyl-(1-prop-2-enoylpiperidin-4-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118296043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).