1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one

C26H30N8O — CID 118139403

IUPAC1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCc2c(cnn2C(C)(C)C)C1=O
InChIInChI=1S/C26H30N8O/c1-17-12-18(22-8-10-27-25(31-22)30-20-13-28-32(5)16-20)6-7-19(17)15-33-11-9-23-21(24(33)35)14-29-34(23)26(2,3)4/h6-8,10,12-14,16H,9,11,15H2,1-5H3,(H,27,30,31)
InChIKeyPLBVOMHJEJMXHJ-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.08
Rot. Bonds5

About 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one

1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one (PubChem CID 118139403) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one
PubChem CID118139403
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCc2c(cnn2C(C)(C)C)C1=O
InChIInChI=1S/C26H30N8O/c1-17-12-18(22-8-10-27-25(31-22)30-20-13-28-32(5)16-20)6-7-19(17)15-33-11-9-23-21(24(33)35)14-29-34(23)26(2,3)4/h6-8,10,12-14,16H,9,11,15H2,1-5H3,(H,27,30,31)
InChIKeyPLBVOMHJEJMXHJ-UHFFFAOYSA-N
XLogP4.08
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 122650813
1-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]pyrazole-4-carboxamide
CID 118139627
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
tert-butyl 4-[4-[4-[(1-tert-butyl-4-oxo-6,7-dihydropyrazolo[4,5-c]pyridin-5-yl)methyl]-3-methylphenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 162725327
1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea
CID 118139529
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158018205
tert-butyl N-[[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]carbamate;1-methylpyrazol-4-amine
CID 159234236
N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole-2-carboxamide
CID 118139723
2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid;methyl 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylate
CID 167704273
2-tert-butyl-5-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
CID 118139441
[2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol
CID 135294488
4-(2-hydrazinyl-4-pyridinyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 118209525

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one?
The IUPAC name of 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one (CID 118139403) is 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCc2c(cnn2C(C)(C)C)C1=O.
What is the InChIKey of 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one?
The InChIKey is PLBVOMHJEJMXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O/c1-17-12-18(22-8-10-27-25(31-22)30-20-13-28-32(5)16-20)6-7-19(17)15-33-11-9-23-21(24(33)35)14-29-34(23)26(2,3)4/h6-8,10,12-14,16H,9,11,15H2,1-5H3,(H,27,30,31).
What are the key properties of 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one?
1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one has a molecular weight of 470.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 118139403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).