[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate

C28H33ClN5O6P — CID 118361676

About [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate

[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate (PubChem CID 118361676) has the molecular formula C28H33ClN5O6P and a molecular weight of 602.03 g/mol. Its IUPAC name is [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate
• PubChem CID: 118361676
• Molecular Formula: C28H33ClN5O6P
• Molecular Weight: 602.03 g/mol
• Exact Mass: 601.19
• IUPAC Name: [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate
• SMILES: C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(OP(=O)(O)O)c(OCCCN4CCC(C)CC4)c3)ncc2Cl)c1
• InChI: InChI=1S/C28H33ClN5O6P/c1-3-26(35)31-21-7-4-6-20(16-21)27-23(29)18-30-28(33-27)32-22-8-9-24(40-41(36,37)38)25(17-22)39-15-5-12-34-13-10-19(2)11-14-34/h3-4,6-9,16-19H,1,5,10-15H2,2H3,(H,31,35)(H,30,32,33)(H2,36,37,38)
• InChIKey: CFGJTKZGVUQYLZ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 146.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.03
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate (CID 118361676) is [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate is C=CC(=O)Nc1cccc(-c2nc(Nc3ccc(OP(=O)(O)O)c(OCCCN4CCC(C)CC4)c3)ncc2Cl)c1.

What is the InChIKey of [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate?

The InChIKey is CFGJTKZGVUQYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN5O6P/c1-3-26(35)31-21-7-4-6-20(16-21)27-23(29)18-30-28(33-27)32-22-8-9-24(40-41(36,37)38)25(17-22)39-15-5-12-34-13-10-19(2)11-14-34/h3-4,6-9,16-19H,1,5,10-15H2,2H3,(H,31,35)(H,30,32,33)(H2,36,37,38).

What are the key properties of [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate?

[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate has a molecular weight of 602.03 g/mol, XLogP of 5.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-4-[3-(prop-2-enoylamino)phenyl]pyrimidin-2-yl]amino]-2-[3-(4-methylpiperidin-1-yl)propoxy]phenyl] dihydrogen phosphate is sourced from PubChem (CID 118361676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).