1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea

C26H22N6O — CID 24894511

IUPAC1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccccc5)nn4c3N)cc2)c1
InChIInChI=1S/C26H22N6O/c1-17-6-5-9-21(14-17)30-26(33)29-20-12-10-18(11-13-20)22-16-28-24-15-23(31-32(24)25(22)27)19-7-3-2-4-8-19/h2-16H,27H2,1H3,(H2,29,30,33)
InChIKeyNAGJDAKQFFTGOJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.60
Rot. Bonds4

About 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea

1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 24894511) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID24894511
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccccc5)nn4c3N)cc2)c1
InChIInChI=1S/C26H22N6O/c1-17-6-5-9-21(14-17)30-26(33)29-20-12-10-18(11-13-20)22-16-28-24-15-23(31-32(24)25(22)27)19-7-3-2-4-8-19/h2-16H,27H2,1H3,(H2,29,30,33)
InChIKeyNAGJDAKQFFTGOJ-UHFFFAOYSA-N
XLogP5.60
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea (CID 24894511) is 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccccc5)nn4c3N)cc2)c1.
What is the InChIKey of 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is NAGJDAKQFFTGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-17-6-5-9-21(14-17)30-26(33)29-20-12-10-18(11-13-20)22-16-28-24-15-23(31-32(24)25(22)27)19-7-3-2-4-8-19/h2-16H,27H2,1H3,(H2,29,30,33).
What are the key properties of 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 434.50 g/mol, XLogP of 5.60, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-amino-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 24894511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).