2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one

C27H32Cl2N6O4 — CID 118295650

About 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one

2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295650) has the molecular formula C27H32Cl2N6O4 and a molecular weight of 575.50 g/mol. Its IUPAC name is 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295650
• Molecular Formula: C27H32Cl2N6O4
• Molecular Weight: 575.50 g/mol
• Exact Mass: 574.19
• IUPAC Name: 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3n(CCCN3CCN(C(=O)C=C(C)C)CC3)c2=O)c1Cl
• InChI: InChI=1S/C27H32Cl2N6O4/c1-16(2)12-21(36)34-10-8-33(9-11-34)6-5-7-35-25-17(15-31-27(30)32-25)13-18(26(35)37)22-23(28)19(38-3)14-20(39-4)24(22)29/h12-15H,5-11H2,1-4H3,(H2,30,31,32)
• InChIKey: KMHYFNGTEIXLCT-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 115.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	3.87
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-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295650) is 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(N)nc3n(CCCN3CCN(C(=O)C=C(C)C)CC3)c2=O)c1Cl.

What is the InChIKey of 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KMHYFNGTEIXLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N6O4/c1-16(2)12-21(36)34-10-8-33(9-11-34)6-5-7-35-25-17(15-31-27(30)32-25)13-18(26(35)37)22-23(28)19(38-3)14-20(39-4)24(22)29/h12-15H,5-11H2,1-4H3,(H2,30,31,32).

What are the key properties of 2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one?

2-amino-6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 575.50 g/mol, XLogP of 3.87, 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-3,5-dimethoxyphenyl)-8-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]propyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).