4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

C22H28N6OS — CID 166101525

IUPAC4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCc1cc(-c2nn(C)cc2Cc2ccccc2SCCN2CCOCC2)nc(N)n1
InChIInChI=1S/C22H28N6OS/c1-16-13-19(25-22(23)24-16)21-18(15-27(2)26-21)14-17-5-3-4-6-20(17)30-12-9-28-7-10-29-11-8-28/h3-6,13,15H,7-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyHEQGYNVQTLESHQ-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.78
Rot. Bonds7

About 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine

4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (PubChem CID 166101525) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
PubChem CID166101525
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC Name4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
SMILESCc1cc(-c2nn(C)cc2Cc2ccccc2SCCN2CCOCC2)nc(N)n1
InChIInChI=1S/C22H28N6OS/c1-16-13-19(25-22(23)24-16)21-18(15-27(2)26-21)14-17-5-3-4-6-20(17)30-12-9-28-7-10-29-11-8-28/h3-6,13,15H,7-12,14H2,1-2H3,(H2,23,24,25)
InChIKeyHEQGYNVQTLESHQ-UHFFFAOYSA-N
XLogP2.78
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine (CID 166101525) is 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is Cc1cc(-c2nn(C)cc2Cc2ccccc2SCCN2CCOCC2)nc(N)n1.
What is the InChIKey of 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
The InChIKey is HEQGYNVQTLESHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS/c1-16-13-19(25-22(23)24-16)21-18(15-27(2)26-21)14-17-5-3-4-6-20(17)30-12-9-28-7-10-29-11-8-28/h3-6,13,15H,7-12,14H2,1-2H3,(H2,23,24,25).
What are the key properties of 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine?
4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine has a molecular weight of 424.57 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[1-methyl-4-[[2-(2-morpholin-4-ylethylsulfanyl)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 166101525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).