trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate

C22H21ClFN5O2 — CID 146523231

IUPACtrans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC[C@H]1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C22H21ClFN5O2/c1-22(21(30)31-2)6-4-3-5-17(22)29-11-16(23)15-10-27-19(28-20(15)29)14-9-26-18-13(14)7-12(24)8-25-18/h7-11,17H,3-6H2,1-2H3,(H,25,26)/t17-,22+/m1/s1
InChIKeyDTYZTFWDRJQVHK-VGSWGCGISA-N
MW441.89 g/mol
LogP5.06
Rot. Bonds3

About trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate

trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 146523231) has the molecular formula C22H21ClFN5O2 and a molecular weight of 441.89 g/mol. Its IUPAC name is trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate
PubChem CID146523231
Molecular FormulaC22H21ClFN5O2
Molecular Weight441.89 g/mol
Exact Mass441.14
IUPAC Nametrans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC[C@H]1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C22H21ClFN5O2/c1-22(21(30)31-2)6-4-3-5-17(22)29-11-16(23)15-10-27-19(28-20(15)29)14-9-26-18-13(14)7-12(24)8-25-18/h7-11,17H,3-6H2,1-2H3,(H,25,26)/t17-,22+/m1/s1
InChIKeyDTYZTFWDRJQVHK-VGSWGCGISA-N
XLogP5.06
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.89
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

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
(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
3-[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]octanylidene]-1,1-diethylurea
CID 163424600
7-cyclohexyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidine;methyl formate
CID 142463206
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
trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 146523193
2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylate
CID 131731866
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155568031
7-[(2S)-2-bicyclo[2.2.2]octanyl]-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine
CID 142462958
1-[(1R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea
CID 142463037
(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
1-[3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]-3-methylurea
CID 146523307

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate (CID 146523231) is trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate is COC(=O)[C@@]1(C)CCCC[C@H]1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is DTYZTFWDRJQVHK-VGSWGCGISA-N. The full InChI is InChI=1S/C22H21ClFN5O2/c1-22(21(30)31-2)6-4-3-5-17(22)29-11-16(23)15-10-27-19(28-20(15)29)14-9-26-18-13(14)7-12(24)8-25-18/h7-11,17H,3-6H2,1-2H3,(H,25,26)/t17-,22+/m1/s1.
What are the key properties of trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate?
trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 441.89 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 146523231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).