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

C15H17N5O2S2 — CID 167168874

IUPAC4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole
SMILESCc1csc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)O)C2)n1
InChIInChI=1S/C15H17N5O2S2/c1-8-7-23-15(18-8)12-6-17-14-11(2-3-16-14)13(12)19-9-4-10(5-9)20-24(21)22/h2-3,6-7,9-10,20H,4-5H2,1H3,(H,21,22)(H2,16,17,19)
InChIKeyNNYMWLFWKNTJRF-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.66
Rot. Bonds5

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

4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole (PubChem CID 167168874) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole
PubChem CID167168874
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC Name4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole
SMILESCc1csc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)O)C2)n1
InChIInChI=1S/C15H17N5O2S2/c1-8-7-23-15(18-8)12-6-17-14-11(2-3-16-14)13(12)19-9-4-10(5-9)20-24(21)22/h2-3,6-7,9-10,20H,4-5H2,1H3,(H,21,22)(H2,16,17,19)
InChIKeyNNYMWLFWKNTJRF-UHFFFAOYSA-N
XLogP2.66
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole with MolForge

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Related Compounds

[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol
CID 56912725
N-[[3-(thian-3-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
CID 71459692
1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-3-(1,3-thiazol-2-yl)urea
CID 87482409
2-butylsulfinyl-4-(2-methyl-1H-imidazol-5-yl)-6-(1,3-thiazol-2-yl)thieno[2,3-b]pyridin-3-amine
CID 118051872
4-(2-Fluoro-4-pyridinyl)-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 139365305
4-[(1-methyl-5-tetrazolyl)thio]-5-(1H-pyrrol-2-yl)thieno[2,3-d]pyrimidine
CID 44142146
3-[2-(1H-indol-3-yl)-1,3-thiazol-4-yl]-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 136040144
5-(2-amino-4-pyridinyl)-2-methyl-N-(1,3-thiazol-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166627251
N-(4-(benzo[d]thiazol-2-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 44564789
N-(4-(benzo[d]thiazol-2-yl)phenyl)-2-methoxy-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 44564791
N-[3-(1,3-Benzothiazol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 44565015
4-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-ol
CID 156017906

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole (CID 167168874) is 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole is Cc1csc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)O)C2)n1.
What is the InChIKey of 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole?
The InChIKey is NNYMWLFWKNTJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-8-7-23-15(18-8)12-6-17-14-11(2-3-16-14)13(12)19-9-4-10(5-9)20-24(21)22/h2-3,6-7,9-10,20H,4-5H2,1H3,(H,21,22)(H2,16,17,19).
What are the key properties of 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole?
4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole has a molecular weight of 363.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole is sourced from PubChem (CID 167168874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).