1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea

C25H31N7O — CID 118139529

IUPAC1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)NC12CCC(CC1)CC2
InChIInChI=1S/C25H31N7O/c1-17-13-19(22-8-12-26-23(30-22)29-21-15-28-32(2)16-21)3-4-20(17)14-27-24(33)31-25-9-5-18(6-10-25)7-11-25/h3-4,8,12-13,15-16,18H,5-7,9-11,14H2,1-2H3,(H,26,29,30)(H2,27,31,33)
InChIKeySUWCSNWJRCJXOC-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.45
Rot. Bonds6

About 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea

1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea (PubChem CID 118139529) has the molecular formula C25H31N7O and a molecular weight of 445.57 g/mol. Its IUPAC name is 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea
PubChem CID118139529
Molecular FormulaC25H31N7O
Molecular Weight445.57 g/mol
Exact Mass445.26
IUPAC Name1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)NC12CCC(CC1)CC2
InChIInChI=1S/C25H31N7O/c1-17-13-19(22-8-12-26-23(30-22)29-21-15-28-32(2)16-21)3-4-20(17)14-27-24(33)31-25-9-5-18(6-10-25)7-11-25/h3-4,8,12-13,15-16,18H,5-7,9-11,14H2,1-2H3,(H,26,29,30)(H2,27,31,33)
InChIKeySUWCSNWJRCJXOC-UHFFFAOYSA-N
XLogP4.45
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea with MolForge

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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
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
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
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
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
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139252
[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methylazanium
CID 163700476
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-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139701
[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

Frequently Asked Questions

What is the IUPAC name of 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea?
The IUPAC name of 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) is 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea.
What is the SMILES notation for 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea?
The canonical SMILES for 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)NC12CCC(CC1)CC2.
What is the InChIKey of 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea?
The InChIKey is SUWCSNWJRCJXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O/c1-17-13-19(22-8-12-26-23(30-22)29-21-15-28-32(2)16-21)3-4-20(17)14-27-24(33)31-25-9-5-18(6-10-25)7-11-25/h3-4,8,12-13,15-16,18H,5-7,9-11,14H2,1-2H3,(H,26,29,30)(H2,27,31,33).
What are the key properties of 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea?
1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea has a molecular weight of 445.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bicyclo[2.2.2]octanyl)-3-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]urea is sourced from PubChem (CID 118139529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).