3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole

C21H29N5O3S — CID 127045872

IUPAC3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(N2CCN(C)CC2)nc2c1ccn2S(=O)(=O)CC(C)C
InChIInChI=1S/C21H29N5O3S/c1-14(2)13-30(27,28)26-7-6-17-18(20-15(3)23-29-16(20)4)12-19(22-21(17)26)25-10-8-24(5)9-11-25/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeySTYYKXJXEIVGHH-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.89
Rot. Bonds5

About 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole

3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole (PubChem CID 127045872) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole
PubChem CID127045872
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(N2CCN(C)CC2)nc2c1ccn2S(=O)(=O)CC(C)C
InChIInChI=1S/C21H29N5O3S/c1-14(2)13-30(27,28)26-7-6-17-18(20-15(3)23-29-16(20)4)12-19(22-21(17)26)25-10-8-24(5)9-11-25/h6-7,12,14H,8-11,13H2,1-5H3
InChIKeySTYYKXJXEIVGHH-UHFFFAOYSA-N
XLogP2.89
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole (CID 127045872) is 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole is Cc1noc(C)c1-c1cc(N2CCN(C)CC2)nc2c1ccn2S(=O)(=O)CC(C)C.
What is the InChIKey of 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole?
The InChIKey is STYYKXJXEIVGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14(2)13-30(27,28)26-7-6-17-18(20-15(3)23-29-16(20)4)12-19(22-21(17)26)25-10-8-24(5)9-11-25/h6-7,12,14H,8-11,13H2,1-5H3.
What are the key properties of 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole?
3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole has a molecular weight of 431.56 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[6-(4-methylpiperazin-1-yl)-1-(2-methylpropylsulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-1,2-oxazole is sourced from PubChem (CID 127045872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).