3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

C34H44ClN7O2 — CID 139973579

About 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one

3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 139973579) has the molecular formula C34H44ClN7O2 and a molecular weight of 618.23 g/mol. Its IUPAC name is 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
• PubChem CID: 139973579
• Molecular Formula: C34H44ClN7O2
• Molecular Weight: 618.23 g/mol
• Exact Mass: 617.32
• IUPAC Name: 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
• SMILES: Cc1ncc2c(n1)N(CCCN1CCN(CCC(=O)N3CCCC3)CC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1
• InChI: InChI=1S/C34H44ClN7O2/c1-26-36-25-31-32(38-28-8-5-10-30(24-28)44-29-9-4-7-27(35)23-29)11-18-42(34(31)37-26)16-6-13-39-19-21-40(22-20-39)17-12-33(43)41-14-2-3-15-41/h4-5,7-10,23-25,32,38H,2-3,6,11-22H2,1H3
• InChIKey: GIYOHHNKMNIEBN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.23
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?

The IUPAC name of 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one (CID 139973579) is 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one.

What is the SMILES notation for 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?

The canonical SMILES for 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is Cc1ncc2c(n1)N(CCCN1CCN(CCC(=O)N3CCCC3)CC1)CCC2Nc1cccc(Oc2cccc(Cl)c2)c1.

What is the InChIKey of 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?

The InChIKey is GIYOHHNKMNIEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44ClN7O2/c1-26-36-25-31-32(38-28-8-5-10-30(24-28)44-29-9-4-7-27(35)23-29)11-18-42(34(31)37-26)16-6-13-39-19-21-40(22-20-39)17-12-33(43)41-14-2-3-15-41/h4-5,7-10,23-25,32,38H,2-3,6,11-22H2,1H3.

What are the key properties of 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one?

3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 618.23 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[5-[3-(3-chlorophenoxy)anilino]-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-8-yl]propyl]piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 139973579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).