3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile

C20H25ClFN7O — CID 165385700

IUPAC3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2(F)CCN(C)CC2)n1
InChIInChI=1S/C20H25ClFN7O/c1-13-17(11-29(27-13)15-7-14(8-15)9-23)25-19-24-10-16(21)18(26-19)30-12-20(22)3-5-28(2)6-4-20/h10-11,14-15H,3-8,12H2,1-2H3,(H,24,25,26)
InChIKeySWYSTUCXWBLUJH-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.67
Rot. Bonds6

About 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile

3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 165385700) has the molecular formula C20H25ClFN7O and a molecular weight of 433.92 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID165385700
Molecular FormulaC20H25ClFN7O
Molecular Weight433.92 g/mol
Exact Mass433.18
IUPAC Name3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2(F)CCN(C)CC2)n1
InChIInChI=1S/C20H25ClFN7O/c1-13-17(11-29(27-13)15-7-14(8-15)9-23)25-19-24-10-16(21)18(26-19)30-12-20(22)3-5-28(2)6-4-20/h10-11,14-15H,3-8,12H2,1-2H3,(H,24,25,26)
InChIKeySWYSTUCXWBLUJH-UHFFFAOYSA-N
XLogP3.67
TPSA91.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile (CID 165385700) is 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is Cc1nn(C2CC(C#N)C2)cc1Nc1ncc(Cl)c(OCC2(F)CCN(C)CC2)n1.
What is the InChIKey of 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is SWYSTUCXWBLUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFN7O/c1-13-17(11-29(27-13)15-7-14(8-15)9-23)25-19-24-10-16(21)18(26-19)30-12-20(22)3-5-28(2)6-4-20/h10-11,14-15H,3-8,12H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile?
3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 433.92 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-chloro-4-[(4-fluoro-1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 165385700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).