6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

C21H16N6O3S — CID 53252571

IUPAC6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(S(=O)(=O)c2ccccc2)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21
InChIInChI=1S/C21H16N6O3S/c1-27-19-14(10-17(20(27)28)31(29,30)16-5-3-2-4-6-16)11-24-21(26-19)25-15-9-13-7-8-22-18(13)23-12-15/h2-12H,1H3,(H,22,23)(H,24,25,26)
InChIKeyXFZNZNXMHPGYRK-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.78
Rot. Bonds4

About 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 53252571) has the molecular formula C21H16N6O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID53252571
Molecular FormulaC21H16N6O3S
Molecular Weight432.47 g/mol
Exact Mass432.10
IUPAC Name6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCn1c(=O)c(S(=O)(=O)c2ccccc2)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21
InChIInChI=1S/C21H16N6O3S/c1-27-19-14(10-17(20(27)28)31(29,30)16-5-3-2-4-6-16)11-24-21(26-19)25-15-9-13-7-8-22-18(13)23-12-15/h2-12H,1H3,(H,22,23)(H,24,25,26)
InChIKeyXFZNZNXMHPGYRK-UHFFFAOYSA-N
XLogP2.78
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 53252571) is 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21.
What is the InChIKey of 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XFZNZNXMHPGYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O3S/c1-27-19-14(10-17(20(27)28)31(29,30)16-5-3-2-4-6-16)11-24-21(26-19)25-15-9-13-7-8-22-18(13)23-12-15/h2-12H,1H3,(H,22,23)(H,24,25,26).
What are the key properties of 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one?
6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 432.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-8-methyl-2-(1H-pyrrolo[2,3-b]pyridin-5-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 53252571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).