[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone

C22H18N8O — CID 57303802

IUPAC[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCc1cc(NCc2ccc(C(=O)c3ccccc3-c3nn[nH]n3)cc2)n2nccc2n1
InChIInChI=1S/C22H18N8O/c1-14-12-20(30-19(25-14)10-11-24-30)23-13-15-6-8-16(9-7-15)21(31)17-4-2-3-5-18(17)22-26-28-29-27-22/h2-12,23H,13H2,1H3,(H,26,27,28,29)
InChIKeyTXHLSYAYFHDUPY-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.06
Rot. Bonds6

About [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone

[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone (PubChem CID 57303802) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
PubChem CID57303802
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
SMILESCc1cc(NCc2ccc(C(=O)c3ccccc3-c3nn[nH]n3)cc2)n2nccc2n1
InChIInChI=1S/C22H18N8O/c1-14-12-20(30-19(25-14)10-11-24-30)23-13-15-6-8-16(9-7-15)21(31)17-4-2-3-5-18(17)22-26-28-29-27-22/h2-12,23H,13H2,1H3,(H,26,27,28,29)
InChIKeyTXHLSYAYFHDUPY-UHFFFAOYSA-N
XLogP3.06
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The IUPAC name of [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone (CID 57303802) is [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone is Cc1cc(NCc2ccc(C(=O)c3ccccc3-c3nn[nH]n3)cc2)n2nccc2n1.
What is the InChIKey of [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
The InChIKey is TXHLSYAYFHDUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c1-14-12-20(30-19(25-14)10-11-24-30)23-13-15-6-8-16(9-7-15)21(31)17-4-2-3-5-18(17)22-26-28-29-27-22/h2-12,23H,13H2,1H3,(H,26,27,28,29).
What are the key properties of [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone?
[4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone has a molecular weight of 410.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]phenyl]-[2-(2H-tetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 57303802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).