2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine

C22H21ClFN5 — CID 142462930

IUPAC2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C22H21ClFN5/c1-11-12-2-4-13(5-3-12)19(11)29-10-18(24)17-9-27-21(28-22(17)29)16-8-26-20-15(16)6-14(23)7-25-20/h6-13,19H,2-5H2,1H3,(H,25,26)/t11-,12?,13?,19+/m0/s1
InChIKeyVMEBKLGKRMPLRE-ZVBPBAGRSA-N
MW409.90 g/mol
LogP5.76
Rot. Bonds2

About 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine (PubChem CID 142462930) has the molecular formula C22H21ClFN5 and a molecular weight of 409.90 g/mol. Its IUPAC name is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine
PubChem CID142462930
Molecular FormulaC22H21ClFN5
Molecular Weight409.90 g/mol
Exact Mass409.15
IUPAC Name2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine
SMILESC[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21
InChIInChI=1S/C22H21ClFN5/c1-11-12-2-4-13(5-3-12)19(11)29-10-18(24)17-9-27-21(28-22(17)29)16-8-26-20-15(16)6-14(23)7-25-20/h6-13,19H,2-5H2,1H3,(H,25,26)/t11-,12?,13?,19+/m0/s1
InChIKeyVMEBKLGKRMPLRE-ZVBPBAGRSA-N
XLogP5.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

(2R,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 142462897
trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 142462936
(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146523569
methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate
CID 146523279
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7H-pyrrolo[2,3-d]pyrimidine;ethane
CID 142463156
(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170698688
(2R,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N,2-dimethylbutanamide
CID 146523278
1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 146485970
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 154956575
methyl (2R,3R)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 121353584
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(1S)-1-cyclohexylethyl]-5-fluoropyrimidin-4-amine;molecular hydrogen
CID 161112624
methyl (2S,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylate
CID 90161913

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine (CID 142462930) is 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine is C[C@H]1C2CCC(CC2)[C@@H]1n1cc(F)c2cnc(-c3c[nH]c4ncc(Cl)cc34)nc21.
What is the InChIKey of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine?
The InChIKey is VMEBKLGKRMPLRE-ZVBPBAGRSA-N. The full InChI is InChI=1S/C22H21ClFN5/c1-11-12-2-4-13(5-3-12)19(11)29-10-18(24)17-9-27-21(28-22(17)29)16-8-26-20-15(16)6-14(23)7-25-20/h6-13,19H,2-5H2,1H3,(H,25,26)/t11-,12?,13?,19+/m0/s1.
What are the key properties of 2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine?
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine has a molecular weight of 409.90 g/mol, XLogP of 5.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 142462930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).