[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

C22H27N5O2 — CID 134283047

IUPAC[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCOCCN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1
InChIInChI=1S/C22H27N5O2/c1-15-5-3-4-6-17(15)20(28)18-13-23-21-19(18)22(25-14-24-21)26-16-7-9-27(10-8-16)11-12-29-2/h3-6,13-14,16H,7-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyQLZLVHFTDHMWGT-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.02
Rot. Bonds7

About [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone

[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (PubChem CID 134283047) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
PubChem CID134283047
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone
SMILESCOCCN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1
InChIInChI=1S/C22H27N5O2/c1-15-5-3-4-6-17(15)20(28)18-13-23-21-19(18)22(25-14-24-21)26-16-7-9-27(10-8-16)11-12-29-2/h3-6,13-14,16H,7-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyQLZLVHFTDHMWGT-UHFFFAOYSA-N
XLogP3.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-(2-hydroxyethyl)benzamide
CID 44543082
5-(2-cyclopropylpyrimidin-5-yl)-3-(3-((ethyl(methyl)sulfamoyl)amino)-2,6-difluorobenzoyl)-1H-pyrrolo(2,3-b)pyridine
CID 90116945
1-[3-(4-Amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 67219570
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2R)-
CID 5495793
1-(4-benzoylpiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495796
Piperazine, 4-benzoyl-1-(1,2-dioxo-2-(1H-pyrrolo(2,3-b)pyridin-3-yl)ethyl)-2-methyl-, (2S)-
CID 5495798
4-{[1-(5-carbamoylpyridine-2-yl)piperidine-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958852
(S)-N-(3-(isopropylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187799
(S)-N-(3-(2-hydroxyethylcarbamoyl)phenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25187801
3-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylbenzamide
CID 44543081
(2S)-N-[3-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 44543083
[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-morpholin-4-ylmethanone
CID 60154734

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The IUPAC name of [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone (CID 134283047) is [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is COCCN1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1.
What is the InChIKey of [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
The InChIKey is QLZLVHFTDHMWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-15-5-3-4-6-17(15)20(28)18-13-23-21-19(18)22(25-14-24-21)26-16-7-9-27(10-8-16)11-12-29-2/h3-6,13-14,16H,7-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone?
[4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone has a molecular weight of 393.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-methylphenyl)methanone is sourced from PubChem (CID 134283047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).