3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid

C26H24N8O4 — CID 73331594

IUPAC3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccccc3-c3ncnc4[nH]ncc34)cc2)n(C(=O)O)n1
InChIInChI=1S/C26H24N8O4/c1-26(2,3)20-12-21(34(33-20)25(36)37)31-24(35)30-15-8-10-16(11-9-15)38-19-7-5-4-6-17(19)22-18-13-29-32-23(18)28-14-27-22/h4-14H,1-3H3,(H,36,37)(H2,30,31,35)(H,27,28,29,32)
InChIKeyTXBDAJLYKWQPOV-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.48
Rot. Bonds5

About 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid

3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid (PubChem CID 73331594) has the molecular formula C26H24N8O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid
PubChem CID73331594
Molecular FormulaC26H24N8O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC Name3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccccc3-c3ncnc4[nH]ncc34)cc2)n(C(=O)O)n1
InChIInChI=1S/C26H24N8O4/c1-26(2,3)20-12-21(34(33-20)25(36)37)31-24(35)30-15-8-10-16(11-9-15)38-19-7-5-4-6-17(19)22-18-13-29-32-23(18)28-14-27-22/h4-14H,1-3H3,(H,36,37)(H2,30,31,35)(H,27,28,29,32)
InChIKeyTXBDAJLYKWQPOV-UHFFFAOYSA-N
XLogP5.48
TPSA159.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73332805
1-(3-fluorophenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73330590
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489452
1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575544
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489479
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
CID 141473151
1-(1,3-ditert-butylpyrazol-5-yl)-3-(4-methylphenyl)urea
CID 770901
1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
CID 11526243
1-[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]-3-[4-[6-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]oxyphenyl]urea
CID 11721010
1-[4-(6-tert-butyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl]-3-(4-methylphenyl)urea
CID 24857591
1-[1-(4-aminophenyl)-3-tert-butylpyrazol-5-yl]-3-phenylurea
CID 10871795

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid (CID 73331594) is 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccccc3-c3ncnc4[nH]ncc34)cc2)n(C(=O)O)n1.
What is the InChIKey of 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid?
The InChIKey is TXBDAJLYKWQPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O4/c1-26(2,3)20-12-21(34(33-20)25(36)37)31-24(35)30-15-8-10-16(11-9-15)38-19-7-5-4-6-17(19)22-18-13-29-32-23(18)28-14-27-22/h4-14H,1-3H3,(H,36,37)(H2,30,31,35)(H,27,28,29,32).
What are the key properties of 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid?
3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid has a molecular weight of 512.53 g/mol, XLogP of 5.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid is sourced from PubChem (CID 73331594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).