6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one

C22H19N7OS — CID 58935777

IUPAC6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCc1cc(Nc2cc(-c3ccccc3C)nc(Sc3ccc4c(=O)[nH][nH]c4c3)n2)n[nH]1
InChIInChI=1S/C22H19N7OS/c1-12-5-3-4-6-15(12)17-11-19(24-20-9-13(2)26-28-20)25-22(23-17)31-14-7-8-16-18(10-14)27-29-21(16)30/h3-11H,1-2H3,(H2,27,29,30)(H2,23,24,25,26,28)
InChIKeyOGOUBURIMGTXDH-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.55
Rot. Bonds5

About 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one

6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one (PubChem CID 58935777) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one.

Molecular Properties

Compound Name6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
PubChem CID58935777
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one
SMILESCc1cc(Nc2cc(-c3ccccc3C)nc(Sc3ccc4c(=O)[nH][nH]c4c3)n2)n[nH]1
InChIInChI=1S/C22H19N7OS/c1-12-5-3-4-6-15(12)17-11-19(24-20-9-13(2)26-28-20)25-22(23-17)31-14-7-8-16-18(10-14)27-29-21(16)30/h3-11H,1-2H3,(H2,27,29,30)(H2,23,24,25,26,28)
InChIKeyOGOUBURIMGTXDH-UHFFFAOYSA-N
XLogP4.55
TPSA115.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The IUPAC name of 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one (CID 58935777) is 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one.
What is the SMILES notation for 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The canonical SMILES for 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one is Cc1cc(Nc2cc(-c3ccccc3C)nc(Sc3ccc4c(=O)[nH][nH]c4c3)n2)n[nH]1.
What is the InChIKey of 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
The InChIKey is OGOUBURIMGTXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-12-5-3-4-6-15(12)17-11-19(24-20-9-13(2)26-28-20)25-22(23-17)31-14-7-8-16-18(10-14)27-29-21(16)30/h3-11H,1-2H3,(H2,27,29,30)(H2,23,24,25,26,28).
What are the key properties of 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one?
6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one has a molecular weight of 429.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-methylphenyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-1,2-dihydroindazol-3-one is sourced from PubChem (CID 58935777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).