N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine

C23H22ClFN6OS — CID 135244567

IUPACN-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine
SMILESO=S(c1ccccc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C23H22ClFN6OS/c24-16-9-18-19(12-28-21(18)27-11-16)22-29-13-20(25)23(30-22)26-10-15-5-4-8-31(14-15)33(32)17-6-2-1-3-7-17/h1-3,6-7,9,11-13,15H,4-5,8,10,14H2,(H,27,28)(H,26,29,30)
InChIKeyHLCDIYKQBOVLSM-UHFFFAOYSA-N
MW484.99 g/mol
LogP4.66
Rot. Bonds6

About N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine

N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine (PubChem CID 135244567) has the molecular formula C23H22ClFN6OS and a molecular weight of 484.99 g/mol. Its IUPAC name is N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine
PubChem CID135244567
Molecular FormulaC23H22ClFN6OS
Molecular Weight484.99 g/mol
Exact Mass484.12
IUPAC NameN-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine
SMILESO=S(c1ccccc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
InChIInChI=1S/C23H22ClFN6OS/c24-16-9-18-19(12-28-21(18)27-11-16)22-29-13-20(25)23(30-22)26-10-15-5-4-8-31(14-15)33(32)17-6-2-1-3-7-17/h1-3,6-7,9,11-13,15H,4-5,8,10,14H2,(H,27,28)(H,26,29,30)
InChIKeyHLCDIYKQBOVLSM-UHFFFAOYSA-N
XLogP4.66
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.99
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine with MolForge

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Related Compounds

(3S)-N-tert-butyl-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-sulfinamide
CID 90161794
(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-phenylpiperidine-1-carboxamide
CID 134361207
2-[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetaldehyde
CID 138627779
2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanol
CID 67285971
2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-4-oxobutanoic acid
CID 135236443
[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-cyclohexylmethanone
CID 67285493
cis-(1S,3R)-3-[(3S)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carbonyl]cyclopentane-1-carboxylic acid
CID 90150798
2-fluoroethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 88548742
(4-hydroxyphenyl) 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 134358913
1-[(3R)-3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-(1-hydroxyethoxy)ethanone
CID 126687049
3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]-N-thiophen-3-ylpiperidine-1-carboxamide
CID 67285863
1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone
CID 137410291

Frequently Asked Questions

What is the IUPAC name of N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine?
The IUPAC name of N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine (CID 135244567) is N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine is O=S(c1ccccc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.
What is the InChIKey of N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine?
The InChIKey is HLCDIYKQBOVLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN6OS/c24-16-9-18-19(12-28-21(18)27-11-16)22-29-13-20(25)23(30-22)26-10-15-5-4-8-31(14-15)33(32)17-6-2-1-3-7-17/h1-3,6-7,9,11-13,15H,4-5,8,10,14H2,(H,27,28)(H,26,29,30).
What are the key properties of N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine?
N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine has a molecular weight of 484.99 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(benzenesulfinyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 135244567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).