1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one

C26H32Cl2N6O4 — CID 166755527

About 1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one

1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166755527) has the molecular formula C26H32Cl2N6O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is 1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166755527
• Molecular Formula: C26H32Cl2N6O4
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.19
• IUPAC Name: 1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(N(C)[C@@H](C)CN2c3nc(NC)ncc3C=C(c3c(Cl)c(OC)cc(OC)c3Cl)C2O)C1
• InChI: InChI=1S/C26H32Cl2N6O4/c1-7-20(35)33-12-16(13-33)32(4)14(2)11-34-24-15(10-30-26(29-3)31-24)8-17(25(34)36)21-22(27)18(37-5)9-19(38-6)23(21)28/h7-10,14,16,25,36H,1,11-13H2,2-6H3,(H,29,30,31)/t14-,25?/m0/s1
• InChIKey: ZERQZOVBDWJAGR-GQBYZMJGSA-N
• XLogP: 3.24
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	3.24
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-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one (CID 166755527) is 1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(N(C)[C@@H](C)CN2c3nc(NC)ncc3C=C(c3c(Cl)c(OC)cc(OC)c3Cl)C2O)C1.

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

The InChIKey is ZERQZOVBDWJAGR-GQBYZMJGSA-N. The full InChI is InChI=1S/C26H32Cl2N6O4/c1-7-20(35)33-12-16(13-33)32(4)14(2)11-34-24-15(10-30-26(29-3)31-24)8-17(25(34)36)21-22(27)18(37-5)9-19(38-6)23(21)28/h7-10,14,16,25,36H,1,11-13H2,2-6H3,(H,29,30,31)/t14-,25?/m0/s1.

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

1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 563.49 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2S)-1-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-7-hydroxy-2-(methylamino)-7H-pyrido[2,3-d]pyrimidin-8-yl]propan-2-yl]-methylamino]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166755527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).