1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one

C26H32Cl2N6O4 — CID 135227253

About 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one

1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 135227253) has the molecular formula C26H32Cl2N6O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 135227253
• Molecular Formula: C26H32Cl2N6O4
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.19
• IUPAC Name: 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)CCN2c3nc(N)ncc3C=C(c3c(Cl)c(OC)cc(OC)c3Cl)C2O)CC1
• InChI: InChI=1S/C26H32Cl2N6O4/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)21-22(27)18(37-3)13-19(38-4)23(21)28/h5,12-14,16,25,36H,1,6-11H2,2-4H3,(H2,29,30,31)
• InChIKey: HECPSHIJVVQMIC-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	3.17
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 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one (CID 135227253) is 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)CCN2c3nc(N)ncc3C=C(c3c(Cl)c(OC)cc(OC)c3Cl)C2O)CC1.

What is the InChIKey of 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HECPSHIJVVQMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N6O4/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)21-22(27)18(37-3)13-19(38-4)23(21)28/h5,12-14,16,25,36H,1,6-11H2,2-4H3,(H2,29,30,31).

What are the key properties of 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 563.49 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-7H-pyrido[2,3-d]pyrimidin-8-yl]ethyl-methylamino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135227253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).