3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one

C27H31N5O3 — CID 139973799

About 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one

3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one (PubChem CID 139973799) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one
• PubChem CID: 139973799
• Molecular Formula: C27H31N5O3
• Molecular Weight: 473.58 g/mol
• Exact Mass: 473.24
• IUPAC Name: 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one
• SMILES: Cc1ncc2c(n1)N(CCC(=O)N1CCNCC1)CCC2Oc1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C27H31N5O3/c1-20-29-19-24-25(35-23-9-5-8-22(18-23)34-21-6-3-2-4-7-21)10-14-32(27(24)30-20)15-11-26(33)31-16-12-28-13-17-31/h2-9,18-19,25,28H,10-17H2,1H3
• InChIKey: IZYMPFHSAKFXKB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one?

The IUPAC name of 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one (CID 139973799) is 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one.

What is the SMILES notation for 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one?

The canonical SMILES for 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one is Cc1ncc2c(n1)N(CCC(=O)N1CCNCC1)CCC2Oc1cccc(Oc2ccccc2)c1.

What is the InChIKey of 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one?

The InChIKey is IZYMPFHSAKFXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-20-29-19-24-25(35-23-9-5-8-22(18-23)34-21-6-3-2-4-7-21)10-14-32(27(24)30-20)15-11-26(33)31-16-12-28-13-17-31/h2-9,18-19,25,28H,10-17H2,1H3.

What are the key properties of 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one?

3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one has a molecular weight of 473.58 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-5-(3-phenoxyphenoxy)-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 139973799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).