4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide

C22H18N8O — CID 23400179

IUPAC4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccn[nH]2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C22H18N8O/c1-14-7-8-15(22(31)28-19-9-10-25-29-19)11-18(14)27-20-17-12-26-30(21(17)24-13-23-20)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,24,27)(H2,25,28,29,31)
InChIKeySJNHMMYYJKYOIJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.84
Rot. Bonds5

About 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide

4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 23400179) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide
PubChem CID23400179
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccn[nH]2)cc1Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C22H18N8O/c1-14-7-8-15(22(31)28-19-9-10-25-29-19)11-18(14)27-20-17-12-26-30(21(17)24-13-23-20)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,24,27)(H2,25,28,29,31)
InChIKeySJNHMMYYJKYOIJ-UHFFFAOYSA-N
XLogP3.84
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide (CID 23400179) is 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide is Cc1ccc(C(=O)Nc2ccn[nH]2)cc1Nc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is SJNHMMYYJKYOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c1-14-7-8-15(22(31)28-19-9-10-25-29-19)11-18(14)27-20-17-12-26-30(21(17)24-13-23-20)16-5-3-2-4-6-16/h2-13H,1H3,(H,23,24,27)(H2,25,28,29,31).
What are the key properties of 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide?
4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 410.44 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 23400179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).