8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one

C28H31N7O3S — CID 118440500

IUPAC8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
SMILESCC[C@@H](C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cc2)nc2cnc(-c3c(C4CC4)ncnc3C3CC3)nc21
InChIInChI=1S/C28H31N7O3S/c1-4-16(2)35-27-21(33-26(28(35)36)29-13-17-5-11-20(12-6-17)39(3,37)38)14-30-25(34-27)22-23(18-7-8-18)31-15-32-24(22)19-9-10-19/h5-6,11-12,14-16,18-19H,4,7-10,13H2,1-3H3,(H,29,33)/t16-/m1/s1
InChIKeyFHFKWLPFTCVCFD-MRXNPFEDSA-N
MW545.67 g/mol
LogP4.38
Rot. Bonds9

About 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one

8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one (PubChem CID 118440500) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
PubChem CID118440500
Molecular FormulaC28H31N7O3S
Molecular Weight545.67 g/mol
Exact Mass545.22
IUPAC Name8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
SMILESCC[C@@H](C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cc2)nc2cnc(-c3c(C4CC4)ncnc3C3CC3)nc21
InChIInChI=1S/C28H31N7O3S/c1-4-16(2)35-27-21(33-26(28(35)36)29-13-17-5-11-20(12-6-17)39(3,37)38)14-30-25(34-27)22-23(18-7-8-18)31-15-32-24(22)19-9-10-19/h5-6,11-12,14-16,18-19H,4,7-10,13H2,1-3H3,(H,29,33)/t16-/m1/s1
InChIKeyFHFKWLPFTCVCFD-MRXNPFEDSA-N
XLogP4.38
TPSA132.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-butan-2-yl-2-chloro-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440569
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 138713246
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-ethylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 134192565
2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
CID 123844199
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
2-(2-amino-4-cyclopropyl-6-methylpyrimidin-5-yl)-8-[(2R)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440583
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
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 138713409
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 138713976

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one (CID 118440500) is 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one is CC[C@@H](C)n1c(=O)c(NCc2ccc(S(C)(=O)=O)cc2)nc2cnc(-c3c(C4CC4)ncnc3C3CC3)nc21.
What is the InChIKey of 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
The InChIKey is FHFKWLPFTCVCFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-4-16(2)35-27-21(33-26(28(35)36)29-13-17-5-11-20(12-6-17)39(3,37)38)14-30-25(34-27)22-23(18-7-8-18)31-15-32-24(22)19-9-10-19/h5-6,11-12,14-16,18-19H,4,7-10,13H2,1-3H3,(H,29,33)/t16-/m1/s1.
What are the key properties of 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one?
8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one has a molecular weight of 545.67 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).