1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea

C21H22ClN7O2 — CID 52943829

IUPAC1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(Cl)c3)c21
InChIInChI=1S/C21H22ClN7O2/c1-21(2,3)29-11-13(10-25-29)26-20(30)27-16-6-5-14(9-15(16)22)31-19-18-17(23-12-24-19)7-8-28(18)4/h5-12H,1-4H3,(H2,26,27,30)
InChIKeyKPILPRJNCZJVNG-UHFFFAOYSA-N
MW439.91 g/mol
LogP5.01
Rot. Bonds4

About 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea

1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 52943829) has the molecular formula C21H22ClN7O2 and a molecular weight of 439.91 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID52943829
Molecular FormulaC21H22ClN7O2
Molecular Weight439.91 g/mol
Exact Mass439.15
IUPAC Name1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(Cl)c3)c21
InChIInChI=1S/C21H22ClN7O2/c1-21(2,3)29-11-13(10-25-29)26-20(30)27-16-6-5-14(9-15(16)22)31-19-18-17(23-12-24-19)7-8-28(18)4/h5-12H,1-4H3,(H2,26,27,30)
InChIKeyKPILPRJNCZJVNG-UHFFFAOYSA-N
XLogP5.01
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.91
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]carbamoylamino]-5-(trifluoromethyl)benzoic acid
CID 69182037
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]urea
CID 52945153
1-(3-methylphenyl)-3-[4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
CID 52941625
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(1-methylimidazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 69298621
(E)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 87646295
(Z)-but-2-enedioic acid;1-[2-fluoro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 68986057
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[6-(triazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 68736584
N-[3-methoxy-5-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]acetamide
CID 170566547
N-methyl-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyaniline
CID 143388806
1-[2-chloro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 164900961
4-[3-chloro-4-[(1-methylpyrazol-4-yl)carbamoylamino]phenoxy]-7-methoxy-N-methylquinoline-6-carboxamide
CID 138706789
1-(1-tert-butylpyrazol-4-yl)-3-[2-fluoro-4-[[2-[1-(2-hydroxyethyl)pyrazol-4-yl]-4-pyridinyl]oxy]phenyl]urea
CID 66729261

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (CID 52943829) is 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is Cn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cnn(C(C)(C)C)c4)c(Cl)c3)c21.
What is the InChIKey of 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is KPILPRJNCZJVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2/c1-21(2,3)29-11-13(10-25-29)26-20(30)27-16-6-5-14(9-15(16)22)31-19-18-17(23-12-24-19)7-8-28(18)4/h5-12H,1-4H3,(H2,26,27,30).
What are the key properties of 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 439.91 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-4-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 52943829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).