5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole

C16H17N5O4S — CID 167168861

IUPAC5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole
SMILESCC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)O)C2)o1
InChIInChI=1S/C16H17N5O4S/c1-8(22)13-7-19-16(25-13)12-6-18-15-11(2-3-17-15)14(12)20-9-4-10(5-9)21-26(23)24/h2-3,6-7,9-10,21H,4-5H2,1H3,(H,23,24)(H2,17,18,20)
InChIKeyMWTPWEBGNRTVAU-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.09
Rot. Bonds6

About 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole

5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole (PubChem CID 167168861) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole.

Molecular Properties

Compound Name5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole
PubChem CID167168861
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole
SMILESCC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)O)C2)o1
InChIInChI=1S/C16H17N5O4S/c1-8(22)13-7-19-16(25-13)12-6-18-15-11(2-3-17-15)14(12)20-9-4-10(5-9)21-26(23)24/h2-3,6-7,9-10,21H,4-5H2,1H3,(H,23,24)(H2,17,18,20)
InChIKeyMWTPWEBGNRTVAU-UHFFFAOYSA-N
XLogP2.09
TPSA133.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole
CID 167168874
3-[(3R,5S)-3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 155253853
3-[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253839
2-[4-[[3-(sulfinatoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3,4-oxadiazole
CID 167168858
2-[4-[[3-[(3-cyanophenyl)sulfanylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-oxazole-5-carboxamide
CID 155599852
tert-butyl 2-[3-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]acetate
CID 167603819
4-cyano-N-[3-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599798
bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167667174
3-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propanenitrile
CID 155253883
N-cyclohexyl-5-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 156781533
tert-butyl N-[3-[[5-[4-(methylcarbamoyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]carbamate
CID 155599730
3-[(3R,5S)-3-methyl-5-[[5-(1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 155253940

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole?
The IUPAC name of 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole (CID 167168861) is 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole.
What is the SMILES notation for 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole?
The canonical SMILES for 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole is CC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)O)C2)o1.
What is the InChIKey of 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole?
The InChIKey is MWTPWEBGNRTVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-8(22)13-7-19-16(25-13)12-6-18-15-11(2-3-17-15)14(12)20-9-4-10(5-9)21-26(23)24/h2-3,6-7,9-10,21H,4-5H2,1H3,(H,23,24)(H2,17,18,20).
What are the key properties of 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole?
5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole has a molecular weight of 375.41 g/mol, XLogP of 2.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-oxazole is sourced from PubChem (CID 167168861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).