2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine

C21H22ClFN8OS — CID 126687024

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESCn1cnc(S(=O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)c1
InChIInChI=1S/C21H22ClFN8OS/c1-30-11-18(28-12-30)33(32)31-4-2-3-13(10-31)6-24-21-17(23)9-27-20(29-21)16-8-26-19-15(16)5-14(22)7-25-19/h5,7-9,11-13H,2-4,6,10H2,1H3,(H,25,26)(H,24,27,29)
InChIKeyDXLUMEDNBIQKLG-UHFFFAOYSA-N
MW488.98 g/mol
LogP3.39
Rot. Bonds6

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 126687024) has the molecular formula C21H22ClFN8OS and a molecular weight of 488.98 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID126687024
Molecular FormulaC21H22ClFN8OS
Molecular Weight488.98 g/mol
Exact Mass488.13
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESCn1cnc(S(=O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)c1
InChIInChI=1S/C21H22ClFN8OS/c1-30-11-18(28-12-30)33(32)31-4-2-3-13(10-31)6-24-21-17(23)9-27-20(29-21)16-8-26-19-15(16)5-14(22)7-25-19/h5,7-9,11-13H,2-4,6,10H2,1H3,(H,25,26)(H,24,27,29)
InChIKeyDXLUMEDNBIQKLG-UHFFFAOYSA-N
XLogP3.39
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine (CID 126687024) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine is Cn1cnc(S(=O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)c1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is DXLUMEDNBIQKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN8OS/c1-30-11-18(28-12-30)33(32)31-4-2-3-13(10-31)6-24-21-17(23)9-27-20(29-21)16-8-26-19-15(16)5-14(22)7-25-19/h5,7-9,11-13H,2-4,6,10H2,1H3,(H,25,26)(H,24,27,29).
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 488.98 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfinylpiperidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 126687024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).