2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile

C₂₇H₂₄ClFN₈O — CID 156817889

About 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile

2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile (PubChem CID 156817889) has the molecular formula C₂₇H₂₄ClFN₈O and a molecular weight of 531.00 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile
• PubChem CID: 156817889
• Molecular Formula: C₂₇H₂₄ClFN₈O
• Molecular Weight: 531.00 g/mol
• Exact Mass: 530.17
• IUPAC Name: 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile
• SMILES: N#Cc1c(Nc2nc(Nc3ccc(N4CCNCC4)nc3)ncc2Cl)cccc1OCc1ccccc1F
• InChI: InChI=1S/C27H24ClFN8O/c28-21-16-33-27(34-19-8-9-25(32-15-19)37-12-10-31-11-13-37)36-26(21)35-23-6-3-7-24(20(23)14-30)38-17-18-4-1-2-5-22(18)29/h1-9,15-16,31H,10-13,17H2,(H2,33,34,35,36)
• InChIKey: NDLAKTVVRDLHKR-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 111.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.00
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile?

The IUPAC name of 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile (CID 156817889) is 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile.

What is the SMILES notation for 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile?

The canonical SMILES for 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile is N#Cc1c(Nc2nc(Nc3ccc(N4CCNCC4)nc3)ncc2Cl)cccc1OCc1ccccc1F.

What is the InChIKey of 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile?

The InChIKey is NDLAKTVVRDLHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN8O/c28-21-16-33-27(34-19-8-9-25(32-15-19)37-12-10-31-11-13-37)36-26(21)35-23-6-3-7-24(20(23)14-30)38-17-18-4-1-2-5-22(18)29/h1-9,15-16,31H,10-13,17H2,(H2,33,34,35,36).

What are the key properties of 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile?

2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile has a molecular weight of 531.00 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile is sourced from PubChem (CID 156817889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156817889 — identifiers, structure, computed properties (public domain)

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