1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C20H21ClN8O2 — CID 118489452

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(Cl)c1
InChIInChI=1S/C20H21ClN8O2/c1-20(2,3)15-8-16(29(4)28-15)26-19(30)25-11-5-6-14(13(21)7-11)31-18-12-9-24-27-17(12)22-10-23-18/h5-10H,1-4H3,(H2,25,26,30)(H,22,23,24,27)
InChIKeyIGJSFMUJVYEHPP-UHFFFAOYSA-N
MW440.90 g/mol
LogP4.47
Rot. Bonds4

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489452) has the molecular formula C20H21ClN8O2 and a molecular weight of 440.90 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489452
Molecular FormulaC20H21ClN8O2
Molecular Weight440.90 g/mol
Exact Mass440.15
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(Cl)c1
InChIInChI=1S/C20H21ClN8O2/c1-20(2,3)15-8-16(29(4)28-15)26-19(30)25-11-5-6-14(13(21)7-11)31-18-12-9-24-27-17(12)22-10-23-18/h5-10H,1-4H3,(H2,25,26,30)(H,22,23,24,27)
InChIKeyIGJSFMUJVYEHPP-UHFFFAOYSA-N
XLogP4.47
TPSA122.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid
CID 73331594
4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385344
1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575544
4-[4-[[3-tert-butyl-1-(3,5-dimethylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]pyridine-2-carboxamide
CID 58385506
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
N-[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-chlorophenoxy]-2-pyridinyl]-2-methoxyacetamide
CID 53472780
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(6-piperidin-4-yloxy-3-pyridinyl)urea
CID 68624286
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[4-(piperazin-1-ylmethyl)phenyl]urea
CID 59420865
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-(2-methoxyphenyl)urea
CID 2811926
1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489479
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
1-(3-chloro-4-cyclopentyloxyphenyl)-3-(2,5-dimethylpyrazol-3-yl)urea
CID 71886636

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489452) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3[nH]ncc23)c(Cl)c1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is IGJSFMUJVYEHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8O2/c1-20(2,3)15-8-16(29(4)28-15)26-19(30)25-11-5-6-14(13(21)7-11)31-18-12-9-24-27-17(12)22-10-23-18/h5-10H,1-4H3,(H2,25,26,30)(H,22,23,24,27).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 440.90 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).