2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile

C23H22ClFN6 — CID 71713331

IUPAC2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1
InChIInChI=1S/C23H22ClFN6/c1-30-9-11-31(12-10-30)21-6-5-18(14-20(21)25)28-23-27-15-19(24)22(29-23)17-4-2-3-16(13-17)7-8-26/h2-6,13-15H,7,9-12H2,1H3,(H,27,28,29)
InChIKeyHJDWTGMIRQXKFE-UHFFFAOYSA-N
MW436.92 g/mol
LogP4.50
Rot. Bonds5

About 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile

2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile (PubChem CID 71713331) has the molecular formula C23H22ClFN6 and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile
PubChem CID71713331
Molecular FormulaC23H22ClFN6
Molecular Weight436.92 g/mol
Exact Mass436.16
IUPAC Name2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1
InChIInChI=1S/C23H22ClFN6/c1-30-9-11-31(12-10-30)21-6-5-18(14-20(21)25)28-23-27-15-19(24)22(29-23)17-4-2-3-16(13-17)7-8-26/h2-6,13-15H,7,9-12H2,1H3,(H,27,28,29)
InChIKeyHJDWTGMIRQXKFE-UHFFFAOYSA-N
XLogP4.50
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile (CID 71713331) is 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile is CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1.
What is the InChIKey of 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile?
The InChIKey is HJDWTGMIRQXKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6/c1-30-9-11-31(12-10-30)21-6-5-18(14-20(21)25)28-23-27-15-19(24)22(29-23)17-4-2-3-16(13-17)7-8-26/h2-6,13-15H,7,9-12H2,1H3,(H,27,28,29).
What are the key properties of 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile?
2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile has a molecular weight of 436.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]acetonitrile is sourced from PubChem (CID 71713331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).