2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile

C16H13F2N7 — CID 90031109

IUPAC2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCn1cc(Nc2nccc(NCc3c(F)ccc(C#N)c3F)n2)cn1
InChIInChI=1S/C16H13F2N7/c1-25-9-11(7-22-25)23-16-20-5-4-14(24-16)21-8-12-13(17)3-2-10(6-19)15(12)18/h2-5,7,9H,8H2,1H3,(H2,20,21,23,24)
InChIKeyVTZFAPBHTWDYPU-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.72
Rot. Bonds5

About 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile

2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile (PubChem CID 90031109) has the molecular formula C16H13F2N7 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile
PubChem CID90031109
Molecular FormulaC16H13F2N7
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Name2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile
SMILESCn1cc(Nc2nccc(NCc3c(F)ccc(C#N)c3F)n2)cn1
InChIInChI=1S/C16H13F2N7/c1-25-9-11(7-22-25)23-16-20-5-4-14(24-16)21-8-12-13(17)3-2-10(6-19)15(12)18/h2-5,7,9H,8H2,1H3,(H2,20,21,23,24)
InChIKeyVTZFAPBHTWDYPU-UHFFFAOYSA-N
XLogP2.72
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]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

3,5-difluoro-N,N-dimethyl-4-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzamide
CID 72706529
4-N-[(2-methoxy-3-pyridinyl)methyl]-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 175733738
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methylpyrazol-4-amine
CID 106263562
2-[4-[[4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 90024056
5-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 144686765
2-[4-[[4-[(2,6-dichloro-3-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-3-methylbutanamide
CID 90033783
4-[4-(ethylamino)pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151837932
4-(6-amino-5-fluoro-3-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 151424564
2-[4-[[4-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-(2-fluoroethyl)acetamide
CID 90022992
4-N-(4-methylpiperidin-4-yl)-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 150943685
2-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-oxazole-5-carbonitrile
CID 118878095
2-methoxy-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]pyridine-3-carbonitrile
CID 166882333

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile (CID 90031109) is 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile is Cn1cc(Nc2nccc(NCc3c(F)ccc(C#N)c3F)n2)cn1.
What is the InChIKey of 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile?
The InChIKey is VTZFAPBHTWDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N7/c1-25-9-11(7-22-25)23-16-20-5-4-14(24-16)21-8-12-13(17)3-2-10(6-19)15(12)18/h2-5,7,9H,8H2,1H3,(H2,20,21,23,24).
What are the key properties of 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile?
2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile has a molecular weight of 341.33 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-[[[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 90031109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).