5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine

C32H43BrN7O2P — CID 166067654

About 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine

5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 166067654) has the molecular formula C32H43BrN7O2P and a molecular weight of 668.62 g/mol. Its IUPAC name is 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 166067654
• Molecular Formula: C32H43BrN7O2P
• Molecular Weight: 668.62 g/mol
• Exact Mass: 667.24
• IUPAC Name: 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccccc3P3(=O)CCCC3)n2)c(OC)cc1N1CCC(N2CCNCC2)CC1
• InChI: InChI=1S/C32H43BrN7O2P/c1-3-23-20-27(29(42-2)21-28(23)40-14-10-24(11-15-40)39-16-12-34-13-17-39)37-32-35-22-25(33)31(38-32)36-26-8-4-5-9-30(26)43(41)18-6-7-19-43/h4-5,8-9,20-22,24,34H,3,6-7,10-19H2,1-2H3,(H2,35,36,37,38)
• InChIKey: ATFSKOPCSRCVPD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.62
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine (CID 166067654) is 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccccc3P3(=O)CCCC3)n2)c(OC)cc1N1CCC(N2CCNCC2)CC1.

What is the InChIKey of 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is ATFSKOPCSRCVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN7O2P/c1-3-23-20-27(29(42-2)21-28(23)40-14-10-24(11-15-40)39-16-12-34-13-17-39)37-32-35-22-25(33)31(38-32)36-26-8-4-5-9-30(26)43(41)18-6-7-19-43/h4-5,8-9,20-22,24,34H,3,6-7,10-19H2,1-2H3,(H2,35,36,37,38).

What are the key properties of 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine?

5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 668.62 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 166067654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).