2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C27H34ClN9O3S — CID 163276225

About 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 163276225) has the molecular formula C27H34ClN9O3S and a molecular weight of 600.15 g/mol. Its IUPAC name is 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 163276225
• Molecular Formula: C27H34ClN9O3S
• Molecular Weight: 600.15 g/mol
• Exact Mass: 599.22
• IUPAC Name: 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCN=[N+]=[N-])CC3)cc2)ncc1Cl
• InChI: InChI=1S/C27H34ClN9O3S/c1-20(2)41(38,39)25-6-4-3-5-24(25)33-26-23(28)19-30-27(34-26)32-21-7-9-22(10-8-21)37-14-12-36(13-15-37)16-18-40-17-11-31-35-29/h3-10,19-20H,11-18H2,1-2H3,(H2,30,32,33,34)
• InChIKey: CNFLAROBBLVHAX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 148.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.15
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 163276225) is 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCN=[N+]=[N-])CC3)cc2)ncc1Cl.

What is the InChIKey of 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is CNFLAROBBLVHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN9O3S/c1-20(2)41(38,39)25-6-4-3-5-24(25)33-26-23(28)19-30-27(34-26)32-21-7-9-22(10-8-21)37-14-12-36(13-15-37)16-18-40-17-11-31-35-29/h3-10,19-20H,11-18H2,1-2H3,(H2,30,32,33,34).

What are the key properties of 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?

2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 600.15 g/mol, XLogP of 5.25, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-[2-(2-azidoethoxy)ethyl]piperazin-1-yl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163276225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).