2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one

C27H32N8O3S — CID 123526971

IUPAC2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
SMILESCCCC(C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C27H32N8O3S/c1-5-7-16(3)35-26-21(14-30-24(34-26)22-17(4)31-15-32-23(22)18-8-9-18)33-25(27(35)36)29-12-19-10-11-20(13-28-19)39(37,38)6-2/h10-11,13-16,18H,5-9,12H2,1-4H3,(H,29,33)
InChIKeyRDUCWWYGSDGXSD-UHFFFAOYSA-N
MW548.67 g/mol
LogP3.99
Rot. Bonds10

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one (PubChem CID 123526971) has the molecular formula C27H32N8O3S and a molecular weight of 548.67 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
PubChem CID123526971
Molecular FormulaC27H32N8O3S
Molecular Weight548.67 g/mol
Exact Mass548.23
IUPAC Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
SMILESCCCC(C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C27H32N8O3S/c1-5-7-16(3)35-26-21(14-30-24(34-26)22-17(4)31-15-32-23(22)18-8-9-18)33-25(27(35)36)29-12-19-10-11-20(13-28-19)39(37,38)6-2/h10-11,13-16,18H,5-9,12H2,1-4H3,(H,29,33)
InChIKeyRDUCWWYGSDGXSD-UHFFFAOYSA-N
XLogP3.99
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.67
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 138713976
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
CID 138713205
2-(2-amino-4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
CID 118440546
2-[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfanyl-2-pyridinyl)methylamino]-7-oxopteridin-8-yl]-3-methylbutanenitrile
CID 138713414
2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-[(3R)-oxolan-3-yl]pteridin-7-one
CID 118440415
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
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440500
8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440380

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one (CID 123526971) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one is CCCC(C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)ncnc3C3CC3)nc21.
What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one?
The InChIKey is RDUCWWYGSDGXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3S/c1-5-7-16(3)35-26-21(14-30-24(34-26)22-17(4)31-15-32-23(22)18-8-9-18)33-25(27(35)36)29-12-19-10-11-20(13-28-19)39(37,38)6-2/h10-11,13-16,18H,5-9,12H2,1-4H3,(H,29,33).
What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one?
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one has a molecular weight of 548.67 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one is sourced from PubChem (CID 123526971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).