2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride

C26H32Cl4N6O2 — CID 139973855

About 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride

2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride (PubChem CID 139973855) has the molecular formula C26H32Cl4N6O2 and a molecular weight of 602.39 g/mol. Its IUPAC name is 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride.

Molecular Properties

• Compound Name: 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride
• PubChem CID: 139973855
• Molecular Formula: C26H32Cl4N6O2
• Molecular Weight: 602.39 g/mol
• Exact Mass: 600.13
• IUPAC Name: 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride
• SMILES: Cc1ncc2c(n1)N(CC(=O)N1CCNCC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1.Cl.Cl.Cl
• InChI: InChI=1S/C26H29ClN6O2.3ClH/c1-18-29-16-23-24(8-11-33(26(23)30-18)17-25(34)32-12-9-28-10-13-32)31-20-5-3-7-22(15-20)35-21-6-2-4-19(27)14-21;;;/h2-7,14-16,24,28,31H,8-13,17H2,1H3;3*1H
• InChIKey: BDORFXVYQJRSNF-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.39
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride?

The IUPAC name of 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride (CID 139973855) is 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride.

What is the SMILES notation for 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride?

The canonical SMILES for 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride is Cc1ncc2c(n1)N(CC(=O)N1CCNCC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1.Cl.Cl.Cl.

What is the InChIKey of 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride?

The InChIKey is BDORFXVYQJRSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O2.3ClH/c1-18-29-16-23-24(8-11-33(26(23)30-18)17-25(34)32-12-9-28-10-13-32)31-20-5-3-7-22(15-20)35-21-6-2-4-19(27)14-21;;;/h2-7,14-16,24,28,31H,8-13,17H2,1H3;3*1H.

What are the key properties of 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride?

2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride has a molecular weight of 602.39 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylethanone;trihydrochloride is sourced from PubChem (CID 139973855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).