2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

C22H25N5O3 — CID 134283063

IUPAC2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1
InChIInChI=1S/C22H25N5O3/c1-14-5-3-4-6-16(14)20(29)17-11-23-21-19(17)22(25-13-24-21)26-15-7-9-27(10-8-15)18(28)12-30-2/h3-6,11,13,15H,7-10,12H2,1-2H3,(H2,23,24,25,26)
InChIKeyKQMYOTKRBOSKTQ-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.55
Rot. Bonds6

About 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone

2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 134283063) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID134283063
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Name2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1
InChIInChI=1S/C22H25N5O3/c1-14-5-3-4-6-16(14)20(29)17-11-23-21-19(17)22(25-13-24-21)26-15-7-9-27(10-8-15)18(28)12-30-2/h3-6,11,13,15H,7-10,12H2,1-2H3,(H2,23,24,25,26)
InChIKeyKQMYOTKRBOSKTQ-UHFFFAOYSA-N
XLogP2.55
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.55
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
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
(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-[[(cyanoamino)-[(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methylidene]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 44543084
n-((3-Amino-1-(5-methyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)methyl)benzamide
CID 46837903
3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]carbamoylamino]-N-propan-2-ylbenzamide
CID 57404048
[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 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone (CID 134283063) is 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is COCC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4C)c23)CC1.
What is the InChIKey of 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is KQMYOTKRBOSKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-14-5-3-4-6-16(14)20(29)17-11-23-21-19(17)22(25-13-24-21)26-15-7-9-27(10-8-15)18(28)12-30-2/h3-6,11,13,15H,7-10,12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone?
2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 407.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 134283063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).