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

C21H20ClFN6O2S2 — CID 90161726

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESO=S(=O)(c1cccs1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H20ClFN6O2S2/c22-14-7-15-16(10-26-19(15)25-9-14)20-27-11-17(23)21(28-20)24-8-13-3-1-5-29(12-13)33(30,31)18-4-2-6-32-18/h2,4,6-7,9-11,13H,1,3,5,8,12H2,(H,25,26)(H,24,27,28)/t13-/m1/s1
InChIKeyQCZRHRPSEGGXPY-CYBMUJFWSA-N
MW507.02 g/mol
LogP4.39
Rot. Bonds6

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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 90161726) has the molecular formula C21H20ClFN6O2S2 and a molecular weight of 507.02 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID90161726
Molecular FormulaC21H20ClFN6O2S2
Molecular Weight507.02 g/mol
Exact Mass506.08
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESO=S(=O)(c1cccs1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C21H20ClFN6O2S2/c22-14-7-15-16(10-26-19(15)25-9-14)20-27-11-17(23)21(28-20)24-8-13-3-1-5-29(12-13)33(30,31)18-4-2-6-32-18/h2,4,6-7,9-11,13H,1,3,5,8,12H2,(H,25,26)(H,24,27,28)/t13-/m1/s1
InChIKeyQCZRHRPSEGGXPY-CYBMUJFWSA-N
XLogP4.39
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.02
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine (CID 90161726) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-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-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine is O=S(=O)(c1cccs1)N1CCC[C@H](CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is QCZRHRPSEGGXPY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H20ClFN6O2S2/c22-14-7-15-16(10-26-19(15)25-9-14)20-27-11-17(23)21(28-20)24-8-13-3-1-5-29(12-13)33(30,31)18-4-2-6-32-18/h2,4,6-7,9-11,13H,1,3,5,8,12H2,(H,25,26)(H,24,27,28)/t13-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 507.02 g/mol, XLogP of 4.39, 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-[[(3R)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 90161726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).