1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea

C27H22N6O3 — CID 24894407

IUPAC1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccc6c(c5)OCO6)cnn4c3N)cc2)c1
InChIInChI=1S/C27H22N6O3/c1-16-3-2-4-20(11-16)32-27(34)31-19-8-5-17(6-9-19)21-13-29-26-22(14-30-33(26)25(21)28)18-7-10-23-24(12-18)36-15-35-23/h2-14H,15,28H2,1H3,(H2,31,32,34)
InChIKeyZHEHFBYATJJVCC-UHFFFAOYSA-N
MW478.51 g/mol
LogP5.33
Rot. Bonds4

About 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea

1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea (PubChem CID 24894407) has the molecular formula C27H22N6O3 and a molecular weight of 478.51 g/mol. Its IUPAC name is 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea
PubChem CID24894407
Molecular FormulaC27H22N6O3
Molecular Weight478.51 g/mol
Exact Mass478.18
IUPAC Name1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccc6c(c5)OCO6)cnn4c3N)cc2)c1
InChIInChI=1S/C27H22N6O3/c1-16-3-2-4-20(11-16)32-27(34)31-19-8-5-17(6-9-19)21-13-29-26-22(14-30-33(26)25(21)28)18-7-10-23-24(12-18)36-15-35-23/h2-14H,15,28H2,1H3,(H2,31,32,34)
InChIKeyZHEHFBYATJJVCC-UHFFFAOYSA-N
XLogP5.33
TPSA115.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 3842722
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CID 24775752
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea (CID 24894407) is 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5ccc6c(c5)OCO6)cnn4c3N)cc2)c1.
What is the InChIKey of 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea?
The InChIKey is ZHEHFBYATJJVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O3/c1-16-3-2-4-20(11-16)32-27(34)31-19-8-5-17(6-9-19)21-13-29-26-22(14-30-33(26)25(21)28)18-7-10-23-24(12-18)36-15-35-23/h2-14H,15,28H2,1H3,(H2,31,32,34).
What are the key properties of 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea?
1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea has a molecular weight of 478.51 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 24894407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).