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

C20H24ClFN6OS — CID 135244557

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine
SMILESCCCS(=O)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H24ClFN6OS/c1-2-7-30(29)28-6-4-3-5-14(28)10-24-20-17(22)12-26-19(27-20)16-11-25-18-15(16)8-13(21)9-23-18/h8-9,11-12,14H,2-7,10H2,1H3,(H,23,25)(H,24,26,27)/t14-,30?/m1/s1
InChIKeyGMBIEERGTGQNHC-PWSAKUHLSA-N
MW450.97 g/mol
LogP4.15
Rot. Bonds7

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

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine (PubChem CID 135244557) has the molecular formula C20H24ClFN6OS and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine
PubChem CID135244557
Molecular FormulaC20H24ClFN6OS
Molecular Weight450.97 g/mol
Exact Mass450.14
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine
SMILESCCCS(=O)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C20H24ClFN6OS/c1-2-7-30(29)28-6-4-3-5-14(28)10-24-20-17(22)12-26-19(27-20)16-11-25-18-15(16)8-13(21)9-23-18/h8-9,11-12,14H,2-7,10H2,1H3,(H,23,25)(H,24,26,27)/t14-,30?/m1/s1
InChIKeyGMBIEERGTGQNHC-PWSAKUHLSA-N
XLogP4.15
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-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-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine (CID 135244557) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-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-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine is CCCS(=O)N1CCCC[C@@H]1CNc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine?
The InChIKey is GMBIEERGTGQNHC-PWSAKUHLSA-N. The full InChI is InChI=1S/C20H24ClFN6OS/c1-2-7-30(29)28-6-4-3-5-14(28)10-24-20-17(22)12-26-19(27-20)16-11-25-18-15(16)8-13(21)9-23-18/h8-9,11-12,14H,2-7,10H2,1H3,(H,23,25)(H,24,26,27)/t14-,30?/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine has a molecular weight of 450.97 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[[(2R)-1-propylsulfinylpiperidin-2-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 135244557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).