3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

C30H34F3N9O2 — CID 25053900

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-c2cn(C)nc2Nc2cc(NC(=O)c3cc(N4CCN(CCO)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C30H34F3N9O2/c1-19-4-5-22(15-25(19)38-28-24(17-40(3)39-28)26-16-27(34-2)36-18-35-26)37-29(44)20-12-21(30(31,32)33)14-23(13-20)42-8-6-41(7-9-42)10-11-43/h4-5,12-18,43H,6-11H2,1-3H3,(H,37,44)(H,38,39)(H,34,35,36)
InChIKeyUCLBDGTVBZDWFW-UHFFFAOYSA-N
MW609.66 g/mol
LogP4.36
Rot. Bonds9

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide

3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 25053900) has the molecular formula C30H34F3N9O2 and a molecular weight of 609.66 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID25053900
Molecular FormulaC30H34F3N9O2
Molecular Weight609.66 g/mol
Exact Mass609.28
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
SMILESCNc1cc(-c2cn(C)nc2Nc2cc(NC(=O)c3cc(N4CCN(CCO)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C30H34F3N9O2/c1-19-4-5-22(15-25(19)38-28-24(17-40(3)39-28)26-16-27(34-2)36-18-35-26)37-29(44)20-12-21(30(31,32)33)14-23(13-20)42-8-6-41(7-9-42)10-11-43/h4-5,12-18,43H,6-11H2,1-3H3,(H,37,44)(H,38,39)(H,34,35,36)
InChIKeyUCLBDGTVBZDWFW-UHFFFAOYSA-N
XLogP4.36
TPSA123.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.66
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 25053900) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is CNc1cc(-c2cn(C)nc2Nc2cc(NC(=O)c3cc(N4CCN(CCO)CC4)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is UCLBDGTVBZDWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N9O2/c1-19-4-5-22(15-25(19)38-28-24(17-40(3)39-28)26-16-27(34-2)36-18-35-26)37-29(44)20-12-21(30(31,32)33)14-23(13-20)42-8-6-41(7-9-42)10-11-43/h4-5,12-18,43H,6-11H2,1-3H3,(H,37,44)(H,38,39)(H,34,35,36).
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 609.66 g/mol, XLogP of 4.36, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-methyl-3-[[1-methyl-4-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 25053900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).