2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile

C28H28N8O3S — CID 123844199

IUPAC2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC#N)cc3)c(=O)n(C(C)C3CC3)c2n1
InChIInChI=1S/C28H28N8O3S/c1-16-23(24(20-7-8-20)33-15-32-16)25-31-14-22-27(35-25)36(17(2)19-5-6-19)28(37)26(34-22)30-13-18-3-9-21(10-4-18)40(38,39)12-11-29/h3-4,9-10,14-15,17,19-20H,5-8,12-13H2,1-2H3,(H,30,34)
InChIKeyLPOKWIUGMRUOIR-UHFFFAOYSA-N
MW556.65 g/mol
LogP3.71
Rot. Bonds9

About 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile

2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile (PubChem CID 123844199) has the molecular formula C28H28N8O3S and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile.

Molecular Properties

Compound Name2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
PubChem CID123844199
Molecular FormulaC28H28N8O3S
Molecular Weight556.65 g/mol
Exact Mass556.20
IUPAC Name2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC#N)cc3)c(=O)n(C(C)C3CC3)c2n1
InChIInChI=1S/C28H28N8O3S/c1-16-23(24(20-7-8-20)33-15-32-16)25-31-14-22-27(35-25)36(17(2)19-5-6-19)28(37)26(34-22)30-13-18-3-9-21(10-4-18)40(38,39)12-11-29/h3-4,9-10,14-15,17,19-20H,5-8,12-13H2,1-2H3,(H,30,34)
InChIKeyLPOKWIUGMRUOIR-UHFFFAOYSA-N
XLogP3.71
TPSA156.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methylamino]pteridin-7-one
CID 144947516
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
CID 123623874
8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440500
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one
CID 138713164
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 138713409
8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 138713246
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 163928972
2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
CID 138713414

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile?
The IUPAC name of 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile (CID 123844199) is 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile.
What is the SMILES notation for 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile?
The canonical SMILES for 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(=O)(=O)CC#N)cc3)c(=O)n(C(C)C3CC3)c2n1.
What is the InChIKey of 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile?
The InChIKey is LPOKWIUGMRUOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O3S/c1-16-23(24(20-7-8-20)33-15-32-16)25-31-14-22-27(35-25)36(17(2)19-5-6-19)28(37)26(34-22)30-13-18-3-9-21(10-4-18)40(38,39)12-11-29/h3-4,9-10,14-15,17,19-20H,5-8,12-13H2,1-2H3,(H,30,34).
What are the key properties of 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile?
2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile has a molecular weight of 556.65 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile is sourced from PubChem (CID 123844199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).