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

C30H36N8OS — CID 118139441

IUPAC2-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
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CN1Cc2nc(C(C)(C)C)sc2C1=O
InChIInChI=1S/C30H36N8OS/c1-19-14-20(6-7-21(19)16-37-18-25-26(27(37)39)40-28(34-25)30(2,3)4)24-8-11-31-29(35-24)33-22-15-32-38(17-22)23-9-12-36(5)13-10-23/h6-8,11,14-15,17,23H,9-10,12-13,16,18H2,1-5H3,(H,31,33,35)
InChIKeyXYSHNKZFGSCSNW-UHFFFAOYSA-N
MW556.74 g/mol
LogP5.57
Rot. Bonds6

About 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

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 (PubChem CID 118139441) has the molecular formula C30H36N8OS and a molecular weight of 556.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID118139441
Molecular FormulaC30H36N8OS
Molecular Weight556.74 g/mol
Exact Mass556.27
IUPAC Name2-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
SMILESCc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CN1Cc2nc(C(C)(C)C)sc2C1=O
InChIInChI=1S/C30H36N8OS/c1-19-14-20(6-7-21(19)16-37-18-25-26(27(37)39)40-28(34-25)30(2,3)4)24-8-11-31-29(35-24)33-22-15-32-38(17-22)23-9-12-36(5)13-10-23/h6-8,11,14-15,17,23H,9-10,12-13,16,18H2,1-5H3,(H,31,33,35)
InChIKeyXYSHNKZFGSCSNW-UHFFFAOYSA-N
XLogP5.57
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794
1-[[2-methyl-4-[2-[[1-(1-methylazetidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 140749049
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158182268
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 167627775
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
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
N-(cyanomethyl)-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154940246
[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
N-[[4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139341
4-[4-[(chloroamino)methyl]-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 122650813
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccnc(Nc3cnn(C4CCN(C)CC4)c3)n2)ccc1CN1Cc2nc(C(C)(C)C)sc2C1=O.
What is the InChIKey of 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?
The InChIKey is XYSHNKZFGSCSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8OS/c1-19-14-20(6-7-21(19)16-37-18-25-26(27(37)39)40-28(34-25)30(2,3)4)24-8-11-31-29(35-24)33-22-15-32-38(17-22)23-9-12-36(5)13-10-23/h6-8,11,14-15,17,23H,9-10,12-13,16,18H2,1-5H3,(H,31,33,35).
What are the key properties of 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?
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 has a molecular weight of 556.74 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118139441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).