N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine

C23H22ClFN6O2S — CID 142800543

IUPACN-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine
SMILESO=S(=O)(c1ccccc1)N1CCC[C@H](CNc2cc(F)nc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C23H22ClFN6O2S/c24-16-9-18-19(13-28-22(18)27-12-16)23-29-20(25)10-21(30-23)26-11-15-5-4-8-31(14-15)34(32,33)17-6-2-1-3-7-17/h1-3,6-7,9-10,12-13,15H,4-5,8,11,14H2,(H,27,28)(H,26,29,30)/t15-/m1/s1
InChIKeyHTFRZHCRADEAPX-OAHLLOKOSA-N
MW500.99 g/mol
LogP4.33
Rot. Bonds6

About N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine

N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine (PubChem CID 142800543) has the molecular formula C23H22ClFN6O2S and a molecular weight of 500.99 g/mol. Its IUPAC name is N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine
PubChem CID142800543
Molecular FormulaC23H22ClFN6O2S
Molecular Weight500.99 g/mol
Exact Mass500.12
IUPAC NameN-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine
SMILESO=S(=O)(c1ccccc1)N1CCC[C@H](CNc2cc(F)nc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
InChIInChI=1S/C23H22ClFN6O2S/c24-16-9-18-19(13-28-22(18)27-12-16)23-29-20(25)10-21(30-23)26-11-15-5-4-8-31(14-15)34(32,33)17-6-2-1-3-7-17/h1-3,6-7,9-10,12-13,15H,4-5,8,11,14H2,(H,27,28)(H,26,29,30)/t15-/m1/s1
InChIKeyHTFRZHCRADEAPX-OAHLLOKOSA-N
XLogP4.33
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine with MolForge

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Related Compounds

N-[2-chloro-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl]benzenesulphonamide
CID 23652981
3-[[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 70648685
N-methyl-3-[(6-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzenesulfonamide
CID 70649109
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)pyridin-3-yl]purin-6-yl]piperidin-4-yl]-3,4-difluorobenzenesulfonamide
CID 135156454
N-[2-chloro-5-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 141461671
Benzenesulfonamide, N-[2-chloro-5-[3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-4-fluoro-
CID 145977475
4-(3-pyridin-3-yl-1~{H}-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 134812697
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]-2-fluorobenzenesulfonamide
CID 145966764
N-[2-chloro-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]benzenesulfonamide
CID 145973569
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]-2-fluorobenzenesulfonamide
CID 155531768
N-(5-(3-(pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-3-yl)benzenesulfonamide
CID 50925575
4-chloro-N-methyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)benzenesulfonamide
CID 54675261

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine?
The IUPAC name of N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine (CID 142800543) is N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine.
What is the SMILES notation for N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine?
The canonical SMILES for N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine is O=S(=O)(c1ccccc1)N1CCC[C@H](CNc2cc(F)nc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.
What is the InChIKey of N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine?
The InChIKey is HTFRZHCRADEAPX-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22ClFN6O2S/c24-16-9-18-19(13-28-22(18)27-12-16)23-29-20(25)10-21(30-23)26-11-15-5-4-8-31(14-15)34(32,33)17-6-2-1-3-7-17/h1-3,6-7,9-10,12-13,15H,4-5,8,11,14H2,(H,27,28)(H,26,29,30)/t15-/m1/s1.
What are the key properties of N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine?
N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine has a molecular weight of 500.99 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(benzenesulfonyl)piperidin-3-yl]methyl]-2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimidin-4-amine is sourced from PubChem (CID 142800543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).