2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C27H30N6O4S2 — CID 134363163

IUPAC2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCOCC1C
InChIInChI=1S/C27H30N6O4S2/c1-18-15-23(32-31-18)28-25-24(36-3)26(33-13-14-37-16-19(33)2)30-27(29-25)38-21-9-11-22(12-10-21)39(34,35)17-20-7-5-4-6-8-20/h4-12,15,19H,13-14,16-17H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyUCJVRUVCELCGEZ-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.61
Rot. Bonds9

About 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363163) has the molecular formula C27H30N6O4S2 and a molecular weight of 566.71 g/mol. Its IUPAC name is 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
PubChem CID134363163
Molecular FormulaC27H30N6O4S2
Molecular Weight566.71 g/mol
Exact Mass566.18
IUPAC Name2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
SMILESCOc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCOCC1C
InChIInChI=1S/C27H30N6O4S2/c1-18-15-23(32-31-18)28-25-24(36-3)26(33-13-14-37-16-19(33)2)30-27(29-25)38-21-9-11-22(12-10-21)39(34,35)17-20-7-5-4-6-8-20/h4-12,15,19H,13-14,16-17H2,1-3H3,(H2,28,29,30,31,32)
InChIKeyUCJVRUVCELCGEZ-UHFFFAOYSA-N
XLogP4.61
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The IUPAC name of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363163) is 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The canonical SMILES for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3ccccc3)cc2)nc1N1CCOCC1C.
What is the InChIKey of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
The InChIKey is UCJVRUVCELCGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O4S2/c1-18-15-23(32-31-18)28-25-24(36-3)26(33-13-14-37-16-19(33)2)30-27(29-25)38-21-9-11-22(12-10-21)39(34,35)17-20-7-5-4-6-8-20/h4-12,15,19H,13-14,16-17H2,1-3H3,(H2,28,29,30,31,32).
What are the key properties of 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?
2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 566.71 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-6-(3-methylmorpholin-4-yl)-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).