1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide

C24H28N8O — CID 118139627

IUPAC1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C24H28N8O/c1-16-10-17(21-8-9-25-23(30-21)29-20-13-27-31(5)15-20)6-7-18(16)11-26-22(33)19-12-28-32(14-19)24(2,3)4/h6-10,12-15H,11H2,1-5H3,(H,26,33)(H,25,29,30)
InChIKeyPIPUUEBJAGLXSF-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.81
Rot. Bonds6

About 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide

1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 118139627) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID118139627
Molecular FormulaC24H28N8O
Molecular Weight444.54 g/mol
Exact Mass444.24
IUPAC Name1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1
InChIInChI=1S/C24H28N8O/c1-16-10-17(21-8-9-25-23(30-21)29-20-13-27-31(5)15-20)6-7-18(16)11-26-22(33)19-12-28-32(14-19)24(2,3)4/h6-10,12-15H,11H2,1-5H3,(H,26,33)(H,25,29,30)
InChIKeyPIPUUEBJAGLXSF-UHFFFAOYSA-N
XLogP3.81
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide (CID 118139627) is 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cnn(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is PIPUUEBJAGLXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O/c1-16-10-17(21-8-9-25-23(30-21)29-20-13-27-31(5)15-20)6-7-18(16)11-26-22(33)19-12-28-32(14-19)24(2,3)4/h6-10,12-15H,11H2,1-5H3,(H,26,33)(H,25,29,30).
What are the key properties of 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide?
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 118139627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).