2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile

C29H26ClF2N7O — CID 167423362

IUPAC2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(OCc5c(F)cccc5F)c4C#N)n3)cc2)CC1
InChIInChI=1S/C29H26ClF2N7O/c1-38-12-14-39(15-13-38)20-10-8-19(9-11-20)35-29-34-17-23(30)28(37-29)36-26-6-3-7-27(21(26)16-33)40-18-22-24(31)4-2-5-25(22)32/h2-11,17H,12-15,18H2,1H3,(H2,34,35,36,37)
InChIKeyQGMWXVLTEXOINQ-UHFFFAOYSA-N
MW562.02 g/mol
LogP6.10
Rot. Bonds8

About 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile

2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile (PubChem CID 167423362) has the molecular formula C29H26ClF2N7O and a molecular weight of 562.02 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile
PubChem CID167423362
Molecular FormulaC29H26ClF2N7O
Molecular Weight562.02 g/mol
Exact Mass561.19
IUPAC Name2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile
SMILESCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(OCc5c(F)cccc5F)c4C#N)n3)cc2)CC1
InChIInChI=1S/C29H26ClF2N7O/c1-38-12-14-39(15-13-38)20-10-8-19(9-11-20)35-29-34-17-23(30)28(37-29)36-26-6-3-7-27(21(26)16-33)40-18-22-24(31)4-2-5-25(22)32/h2-11,17H,12-15,18H2,1H3,(H2,34,35,36,37)
InChIKeyQGMWXVLTEXOINQ-UHFFFAOYSA-N
XLogP6.10
TPSA89.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.02
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-chloro-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]-6-[(2-fluorophenyl)methoxy]benzonitrile
CID 156817889
5-chloro-4-N-[(4-fluorophenyl)methyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 162732602
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 167676739
3-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyridine-2-carboxamide
CID 44526828
5-chloro-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 126565878
8-[(2,6-difluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760637
2-[[5-cyano-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;hydrochloride
CID 44526756
8-[(2-bromo-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 66760734
2-[[5-chloro-2-(3-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]-6-[(1S)-1-(2-fluorophenyl)ethoxy]benzonitrile
CID 167423366
4-(2-methoxyanilino)-N-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 44536053
1-[2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one
CID 167699496
3-(2-chloro-6-fluorophenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521456

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile?
The IUPAC name of 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile (CID 167423362) is 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile.
What is the SMILES notation for 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile?
The canonical SMILES for 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile is CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(OCc5c(F)cccc5F)c4C#N)n3)cc2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile?
The InChIKey is QGMWXVLTEXOINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF2N7O/c1-38-12-14-39(15-13-38)20-10-8-19(9-11-20)35-29-34-17-23(30)28(37-29)36-26-6-3-7-27(21(26)16-33)40-18-22-24(31)4-2-5-25(22)32/h2-11,17H,12-15,18H2,1H3,(H2,34,35,36,37).
What are the key properties of 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile?
2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile has a molecular weight of 562.02 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-6-[(2,6-difluorophenyl)methoxy]benzonitrile is sourced from PubChem (CID 167423362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).