1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide

C19H24N6O3S — CID 122295064

IUPAC1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
SMILESCc1cc(N2CCCC2)nc(NCCNS(=O)(=O)Cc2noc3ccccc23)n1
InChIInChI=1S/C19H24N6O3S/c1-14-12-18(25-10-4-5-11-25)23-19(22-14)20-8-9-21-29(26,27)13-16-15-6-2-3-7-17(15)28-24-16/h2-3,6-7,12,21H,4-5,8-11,13H2,1H3,(H,20,22,23)
InChIKeyWDRYRAREBQGYPO-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.06
Rot. Bonds8

About 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide

1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide (PubChem CID 122295064) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
PubChem CID122295064
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
SMILESCc1cc(N2CCCC2)nc(NCCNS(=O)(=O)Cc2noc3ccccc23)n1
InChIInChI=1S/C19H24N6O3S/c1-14-12-18(25-10-4-5-11-25)23-19(22-14)20-8-9-21-29(26,27)13-16-15-6-2-3-7-17(15)28-24-16/h2-3,6-7,12,21H,4-5,8-11,13H2,1H3,(H,20,22,23)
InChIKeyWDRYRAREBQGYPO-UHFFFAOYSA-N
XLogP2.06
TPSA113.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295053
1-(2-fluorophenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295051
1-(3-methylphenyl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide
CID 122295030
N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]propane-1-sulfonamide
CID 121075385
2-methoxy-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 122295080
2-[2-(dimethylsulfamoylamino)ethylamino]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 121075493
1-(1,2-benzoxazol-3-yl)-N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)methanesulfonamide
CID 122356741
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]naphthalene-1-carboxamide
CID 121075164
2-(1,2-benzoxazol-3-yl)-N-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)methyl]acetamide
CID 122317899
N-[2-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]ethyl]ethanesulfonamide
CID 121075524
N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-4-oxochromene-2-carboxamide
CID 122294897
2,4-dimethyl-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzenesulfonamide
CID 121075374

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide (CID 122295064) is 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide is Cc1cc(N2CCCC2)nc(NCCNS(=O)(=O)Cc2noc3ccccc23)n1.
What is the InChIKey of 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide?
The InChIKey is WDRYRAREBQGYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-14-12-18(25-10-4-5-11-25)23-19(22-14)20-8-9-21-29(26,27)13-16-15-6-2-3-7-17(15)28-24-16/h2-3,6-7,12,21H,4-5,8-11,13H2,1H3,(H,20,22,23).
What are the key properties of 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide?
1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzoxazol-3-yl)-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 122295064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).