7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one

C19H24N4O3S — CID 134131388

IUPAC7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc21
InChIInChI=1S/C19H24N4O3S/c1-6-12(2)23-16-15(19(3,4)17(23)24)11-20-18(22-16)21-13-7-9-14(10-8-13)27(5,25)26/h7-12H,6H2,1-5H3,(H,20,21,22)/t12-/m0/s1
InChIKeyVKFAPZMMAANQCB-LBPRGKRZSA-N
MW388.49 g/mol
LogP3.05
Rot. Bonds5

About 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one

7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 134131388) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID134131388
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc21
InChIInChI=1S/C19H24N4O3S/c1-6-12(2)23-16-15(19(3,4)17(23)24)11-20-18(22-16)21-13-7-9-14(10-8-13)27(5,25)26/h7-12H,6H2,1-5H3,(H,20,21,22)/t12-/m0/s1
InChIKeyVKFAPZMMAANQCB-LBPRGKRZSA-N
XLogP3.05
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one (CID 134131388) is 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one is CC[C@H](C)N1C(=O)C(C)(C)c2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc21.
What is the InChIKey of 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is VKFAPZMMAANQCB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-6-12(2)23-16-15(19(3,4)17(23)24)11-20-18(22-16)21-13-7-9-14(10-8-13)27(5,25)26/h7-12H,6H2,1-5H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one?
7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 388.49 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-butan-2-yl]-5,5-dimethyl-2-(4-methylsulfonylanilino)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 134131388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).