6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine

C21H23ClN8O2S — CID 139344455

IUPAC6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine
SMILESCc1[nH]ncc1C1CN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)CC(C)N1S(C)(=O)=O
InChIInChI=1S/C21H23ClN8O2S/c1-13-10-28(12-18(30(13)33(3,31)32)16-8-25-27-14(16)2)20-6-7-23-21(26-20)17-9-24-19-5-4-15(22)11-29(17)19/h4-9,11,13,18H,10,12H2,1-3H3,(H,25,27)
InChIKeyXWULGKXBXPGUQS-UHFFFAOYSA-N
MW486.99 g/mol
LogP2.69
Rot. Bonds4

About 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine

6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine (PubChem CID 139344455) has the molecular formula C21H23ClN8O2S and a molecular weight of 486.99 g/mol. Its IUPAC name is 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine
PubChem CID139344455
Molecular FormulaC21H23ClN8O2S
Molecular Weight486.99 g/mol
Exact Mass486.14
IUPAC Name6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine
SMILESCc1[nH]ncc1C1CN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)CC(C)N1S(C)(=O)=O
InChIInChI=1S/C21H23ClN8O2S/c1-13-10-28(12-18(30(13)33(3,31)32)16-8-25-27-14(16)2)20-6-7-23-21(26-20)17-9-24-19-5-4-15(22)11-29(17)19/h4-9,11,13,18H,10,12H2,1-3H3,(H,25,27)
InChIKeyXWULGKXBXPGUQS-UHFFFAOYSA-N
XLogP2.69
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine (CID 139344455) is 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine is Cc1[nH]ncc1C1CN(c2ccnc(-c3cnc4ccc(Cl)cn34)n2)CC(C)N1S(C)(=O)=O.
What is the InChIKey of 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine?
The InChIKey is XWULGKXBXPGUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN8O2S/c1-13-10-28(12-18(30(13)33(3,31)32)16-8-25-27-14(16)2)20-6-7-23-21(26-20)17-9-24-19-5-4-15(22)11-29(17)19/h4-9,11,13,18H,10,12H2,1-3H3,(H,25,27).
What are the key properties of 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine?
6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine has a molecular weight of 486.99 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-[3-methyl-5-(5-methyl-1H-pyrazol-4-yl)-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 139344455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).