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

C27H24ClFN8O — CID 156817889

IUPAC2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile
SMILESN#Cc1c(Nc2nc(Nc3ccc(N4CCNCC4)nc3)ncc2Cl)cccc1OCc1ccccc1F
InChIInChI=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)
InChIKeyNDLAKTVVRDLHKR-UHFFFAOYSA-N
MW531.00 g/mol
LogP5.01
Rot. Bonds8

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 Name2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile
PubChem CID156817889
Molecular FormulaC27H24ClFN8O
Molecular Weight531.00 g/mol
Exact Mass530.17
IUPAC Name2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile
SMILESN#Cc1c(Nc2nc(Nc3ccc(N4CCNCC4)nc3)ncc2Cl)cccc1OCc1ccccc1F
InChIInChI=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)
InChIKeyNDLAKTVVRDLHKR-UHFFFAOYSA-N
XLogP5.01
TPSA111.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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).