1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol

C24H30ClF2N7O2 — CID 166101482

IUPAC1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(C)(O)COc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C24H30ClF2N7O2/c1-24(35,14-33-9-7-32(2)8-10-33)15-36-19-6-4-3-5-16(19)11-17-13-34(22(26)27)31-21(17)18-12-20(25)30-23(28)29-18/h3-6,12-13,22,35H,7-11,14-15H2,1-2H3,(H2,28,29,30)
InChIKeyPZJXPDSZPPWXGD-UHFFFAOYSA-N
MW522.00 g/mol
LogP2.94
Rot. Bonds9

About 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 166101482) has the molecular formula C24H30ClF2N7O2 and a molecular weight of 522.00 g/mol. Its IUPAC name is 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol
PubChem CID166101482
Molecular FormulaC24H30ClF2N7O2
Molecular Weight522.00 g/mol
Exact Mass521.21
IUPAC Name1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol
SMILESCN1CCN(CC(C)(O)COc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1
InChIInChI=1S/C24H30ClF2N7O2/c1-24(35,14-33-9-7-32(2)8-10-33)15-36-19-6-4-3-5-16(19)11-17-13-34(22(26)27)31-21(17)18-12-20(25)30-23(28)29-18/h3-6,12-13,22,35H,7-11,14-15H2,1-2H3,(H2,28,29,30)
InChIKeyPZJXPDSZPPWXGD-UHFFFAOYSA-N
XLogP2.94
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

CID 166101565
CID 166101565
2-Amino-4-{2,4-Dichloro-6-[2-(1h-Pyrazol-1-Yl)ethoxy]phenyl}-N-(2,2-Difluoropropyl)-5,7-Dihydro-6h-Pyrrolo[3,4-D]pyrimidine-6-Carboxamide
CID 25003030
methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate
CID 166101429
2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pyrimidin-5-yloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-yloxy)ethanol
CID 11642048
2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoropropyl)amide
CID 46175091
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236346
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236347
2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(3,3-Difluorocyclobutyl)amide
CID 53236349
2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoroethyl)amide
CID 53236351
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236589
4-Chloro-6-[4-[(3-methoxyphenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 164625093
4-Chloro-6-[4-[(2-methoxyphenyl)methyl]-1-methylpyrazol-3-yl]pyrimidin-2-amine
CID 166101473

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 166101482) is 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol is CN1CCN(CC(C)(O)COc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CC1.
What is the InChIKey of 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol?
The InChIKey is PZJXPDSZPPWXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF2N7O2/c1-24(35,14-33-9-7-32(2)8-10-33)15-36-19-6-4-3-5-16(19)11-17-13-34(22(26)27)31-21(17)18-12-20(25)30-23(28)29-18/h3-6,12-13,22,35H,7-11,14-15H2,1-2H3,(H2,28,29,30).
What are the key properties of 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol?
1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 522.00 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-2-methyl-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 166101482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).