2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C21H27N7S — CID 20604140

IUPAC2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C21H27N7S/c1-15-4-6-17(7-5-15)14-29-21-23-18(22-19-12-16(2)25-26-19)13-20(24-21)28-10-8-27(3)9-11-28/h4-7,12-13H,8-11,14H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyJJSRRCSUDKCPDQ-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.60
Rot. Bonds6

About 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 20604140) has the molecular formula C21H27N7S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID20604140
Molecular FormulaC21H27N7S
Molecular Weight409.56 g/mol
Exact Mass409.20
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCc1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C21H27N7S/c1-15-4-6-17(7-5-15)14-29-21-23-18(22-19-12-16(2)25-26-19)13-20(24-21)28-10-8-27(3)9-11-28/h4-7,12-13H,8-11,14H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyJJSRRCSUDKCPDQ-UHFFFAOYSA-N
XLogP3.60
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 20604140) is 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is Cc1ccc(CSc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is JJSRRCSUDKCPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7S/c1-15-4-6-17(7-5-15)14-29-21-23-18(22-19-12-16(2)25-26-19)13-20(24-21)28-10-8-27(3)9-11-28/h4-7,12-13H,8-11,14H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 409.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 20604140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).