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

C22H24ClN7O2 — CID 52949957

IUPAC1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1Cl
InChIInChI=1S/C22H24ClN7O2/c1-22(2,3)17-11-18(30(5)28-17)27-21(31)26-15-7-6-13(10-14(15)23)32-20-19-16(24-12-25-20)8-9-29(19)4/h6-12H,1-5H3,(H2,26,27,31)
InChIKeyPTVGLJNCRIJPAG-UHFFFAOYSA-N
MW453.93 g/mol
LogP5.09
Rot. Bonds4

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

1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 52949957) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID52949957
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1Cl
InChIInChI=1S/C22H24ClN7O2/c1-22(2,3)17-11-18(30(5)28-17)27-21(31)26-15-7-6-13(10-14(15)23)32-20-19-16(24-12-25-20)8-9-29(19)4/h6-12H,1-5H3,(H2,26,27,31)
InChIKeyPTVGLJNCRIJPAG-UHFFFAOYSA-N
XLogP5.09
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.93
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea (CID 52949957) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ncnc3ccn(C)c23)cc1Cl.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is PTVGLJNCRIJPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-22(2,3)17-11-18(30(5)28-17)27-21(31)26-15-7-6-13(10-14(15)23)32-20-19-16(24-12-25-20)8-9-29(19)4/h6-12H,1-5H3,(H2,26,27,31).
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea?
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 453.93 g/mol, XLogP of 5.09, 4 rotatable bonds, 2 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-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 52949957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).