4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C22H26ClF2N7O — CID 166101455

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCN1CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C22H26ClF2N7O/c1-30-6-8-31(9-7-30)10-11-33-18-5-3-2-4-15(18)12-16-14-32(21(24)25)29-20(16)17-13-19(23)28-22(26)27-17/h2-5,13-14,21H,6-12H2,1H3,(H2,26,27,28)
InChIKeyHHVZJBPMYSQJRV-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.19
Rot. Bonds8

About 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101455) has the molecular formula C22H26ClF2N7O and a molecular weight of 477.95 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101455
Molecular FormulaC22H26ClF2N7O
Molecular Weight477.95 g/mol
Exact Mass477.19
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCN1CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C22H26ClF2N7O/c1-30-6-8-31(9-7-30)10-11-33-18-5-3-2-4-15(18)12-16-14-32(21(24)25)29-20(16)17-13-19(23)28-22(26)27-17/h2-5,13-14,21H,6-12H2,1H3,(H2,26,27,28)
InChIKeyHHVZJBPMYSQJRV-UHFFFAOYSA-N
XLogP3.19
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine 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 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101455) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is CN1CCN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is HHVZJBPMYSQJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF2N7O/c1-30-6-8-31(9-7-30)10-11-33-18-5-3-2-4-15(18)12-16-14-32(21(24)25)29-20(16)17-13-19(23)28-22(26)27-17/h2-5,13-14,21H,6-12H2,1H3,(H2,26,27,28).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 477.95 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).