2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine

C24H24ClFN6O2S — CID 142800538

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESCc1cccc(S(=O)(=O)N2CCC[C@H](CNc3cc(F)nc(-c4c[nH]c5ncc(Cl)cc45)n3)C2)c1
InChIInChI=1S/C24H24ClFN6O2S/c1-15-4-2-6-18(8-15)35(33,34)32-7-3-5-16(14-32)11-27-22-10-21(26)30-24(31-22)20-13-29-23-19(20)9-17(25)12-28-23/h2,4,6,8-10,12-13,16H,3,5,7,11,14H2,1H3,(H,28,29)(H,27,30,31)/t16-/m1/s1
InChIKeyVMJNNSZVYKMFRB-MRXNPFEDSA-N
MW515.01 g/mol
LogP4.63
Rot. Bonds6

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine (PubChem CID 142800538) has the molecular formula C24H24ClFN6O2S and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
PubChem CID142800538
Molecular FormulaC24H24ClFN6O2S
Molecular Weight515.01 g/mol
Exact Mass514.14
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine
SMILESCc1cccc(S(=O)(=O)N2CCC[C@H](CNc3cc(F)nc(-c4c[nH]c5ncc(Cl)cc45)n3)C2)c1
InChIInChI=1S/C24H24ClFN6O2S/c1-15-4-2-6-18(8-15)35(33,34)32-7-3-5-16(14-32)11-27-22-10-21(26)30-24(31-22)20-13-29-23-19(20)9-17(25)12-28-23/h2,4,6,8-10,12-13,16H,3,5,7,11,14H2,1H3,(H,28,29)(H,27,30,31)/t16-/m1/s1
InChIKeyVMJNNSZVYKMFRB-MRXNPFEDSA-N
XLogP4.63
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-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-[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-(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
3-[[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 54675413
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-cyclohexyl-5-fluoropyrimidin-4-amine
CID 57597694

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine (CID 142800538) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine is Cc1cccc(S(=O)(=O)N2CCC[C@H](CNc3cc(F)nc(-c4c[nH]c5ncc(Cl)cc45)n3)C2)c1.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is VMJNNSZVYKMFRB-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S/c1-15-4-2-6-18(8-15)35(33,34)32-7-3-5-16(14-32)11-27-22-10-21(26)30-24(31-22)20-13-29-23-19(20)9-17(25)12-28-23/h2,4,6,8-10,12-13,16H,3,5,7,11,14H2,1H3,(H,28,29)(H,27,30,31)/t16-/m1/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 515.01 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoro-N-[[(3R)-1-(3-methylphenyl)sulfonylpiperidin-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 142800538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).