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

C21H23ClF2N6O — CID 166101700

IUPAC4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCCC2)n1
InChIInChI=1S/C21H23ClF2N6O/c22-18-12-16(26-21(25)27-18)19-15(13-30(28-19)20(23)24)11-14-5-1-2-6-17(14)31-10-9-29-7-3-4-8-29/h1-2,5-6,12-13,20H,3-4,7-11H2,(H2,25,26,27)
InChIKeyLSPJEOFFRLPNSW-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.04
Rot. Bonds8

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

4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101700) has the molecular formula C21H23ClF2N6O and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101700
Molecular FormulaC21H23ClF2N6O
Molecular Weight448.91 g/mol
Exact Mass448.16
IUPAC Name4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCCC2)n1
InChIInChI=1S/C21H23ClF2N6O/c22-18-12-16(26-21(25)27-18)19-15(13-30(28-19)20(23)24)11-14-5-1-2-6-17(14)31-10-9-29-7-3-4-8-29/h1-2,5-6,12-13,20H,3-4,7-11H2,(H2,25,26,27)
InChIKeyLSPJEOFFRLPNSW-UHFFFAOYSA-N
XLogP4.04
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101700) is 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCCC2)n1.
What is the InChIKey of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is LSPJEOFFRLPNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O/c22-18-12-16(26-21(25)27-18)19-15(13-30(28-19)20(23)24)11-14-5-1-2-6-17(14)31-10-9-29-7-3-4-8-29/h1-2,5-6,12-13,20H,3-4,7-11H2,(H2,25,26,27).
What are the key properties of 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 448.91 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).