2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide

C28H35N5O3S — CID 86712727

IUPAC2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCc1cnc(Nc2ccc(C3(NS(=O)C(C)(C)C)COC3)cc2)nc1CCc1ccccc1CC(N)=O
InChIInChI=1S/C28H35N5O3S/c1-19-16-30-26(32-24(19)14-9-20-7-5-6-8-21(20)15-25(29)34)31-23-12-10-22(11-13-23)28(17-36-18-28)33-37(35)27(2,3)4/h5-8,10-13,16,33H,9,14-15,17-18H2,1-4H3,(H2,29,34)(H,30,31,32)
InChIKeyHTGMAYDMQUYBBY-UHFFFAOYSA-N
MW521.69 g/mol
LogP3.62
Rot. Bonds10

About 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 86712727) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID86712727
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCc1cnc(Nc2ccc(C3(NS(=O)C(C)(C)C)COC3)cc2)nc1CCc1ccccc1CC(N)=O
InChIInChI=1S/C28H35N5O3S/c1-19-16-30-26(32-24(19)14-9-20-7-5-6-8-21(20)15-25(29)34)31-23-12-10-22(11-13-23)28(17-36-18-28)33-37(35)27(2,3)4/h5-8,10-13,16,33H,9,14-15,17-18H2,1-4H3,(H2,29,34)(H,30,31,32)
InChIKeyHTGMAYDMQUYBBY-UHFFFAOYSA-N
XLogP3.62
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.69
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide (CID 86712727) is 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide is Cc1cnc(Nc2ccc(C3(NS(=O)C(C)(C)C)COC3)cc2)nc1CCc1ccccc1CC(N)=O.
What is the InChIKey of 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is HTGMAYDMQUYBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-19-16-30-26(32-24(19)14-9-20-7-5-6-8-21(20)15-25(29)34)31-23-12-10-22(11-13-23)28(17-36-18-28)33-37(35)27(2,3)4/h5-8,10-13,16,33H,9,14-15,17-18H2,1-4H3,(H2,29,34)(H,30,31,32).
What are the key properties of 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 521.69 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-[3-(tert-butylsulfinylamino)oxetan-3-yl]anilino]-5-methylpyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 86712727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).