2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide

C20H18N6O3S — CID 11668988

IUPAC2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide
SMILESCS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3c[nH]c4ncccc34)ncn2)c1
InChIInChI=1S/C20H18N6O3S/c1-30(28,29)26-14-5-2-4-13(8-14)9-19(27)25-18-10-17(23-12-24-18)16-11-22-20-15(16)6-3-7-21-20/h2-8,10-12,26H,9H2,1H3,(H,21,22)(H,23,24,25,27)
InChIKeyATYJOJCDZHANCF-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.57
Rot. Bonds6

About 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide

2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide (PubChem CID 11668988) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide
PubChem CID11668988
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide
SMILESCS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3c[nH]c4ncccc34)ncn2)c1
InChIInChI=1S/C20H18N6O3S/c1-30(28,29)26-14-5-2-4-13(8-14)9-19(27)25-18-10-17(23-12-24-18)16-11-22-20-15(16)6-3-7-21-20/h2-8,10-12,26H,9H2,1H3,(H,21,22)(H,23,24,25,27)
InChIKeyATYJOJCDZHANCF-UHFFFAOYSA-N
XLogP2.57
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide?
The IUPAC name of 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide (CID 11668988) is 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide?
The canonical SMILES for 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide is CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(-c3c[nH]c4ncccc34)ncn2)c1.
What is the InChIKey of 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide?
The InChIKey is ATYJOJCDZHANCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-30(28,29)26-14-5-2-4-13(8-14)9-19(27)25-18-10-17(23-12-24-18)16-11-22-20-15(16)6-3-7-21-20/h2-8,10-12,26H,9H2,1H3,(H,21,22)(H,23,24,25,27).
What are the key properties of 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide?
2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide has a molecular weight of 422.47 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methanesulfonamido)phenyl]-N-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]acetamide is sourced from PubChem (CID 11668988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).