ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate

C17H25N5O2 — CID 91960758

IUPACethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(N(C)C)nc3[nH]c(C)cc23)C1
InChIInChI=1S/C17H25N5O2/c1-5-24-16(23)12-7-6-8-22(10-12)15-13-9-11(2)18-14(13)19-17(20-15)21(3)4/h9,12H,5-8,10H2,1-4H3,(H,18,19,20)
InChIKeyZXVDKSZBWVUNNV-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.11
Rot. Bonds4

About ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 91960758) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID91960758
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nameethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(N(C)C)nc3[nH]c(C)cc23)C1
InChIInChI=1S/C17H25N5O2/c1-5-24-16(23)12-7-6-8-22(10-12)15-13-9-11(2)18-14(13)19-17(20-15)21(3)4/h9,12H,5-8,10H2,1-4H3,(H,18,19,20)
InChIKeyZXVDKSZBWVUNNV-UHFFFAOYSA-N
XLogP2.11
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 91960999
4-(3,5-dimethylpiperidin-1-yl)-N,N,6-trimethyl-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 91960726
ethyl (3S)-1-(6-pyrrolidin-1-yl-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl)piperidine-3-carboxylate
CID 51904879
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-phthalazin-1-ylpiperidine-3-carboxylate
CID 60631772
6-methyl-4-(3-methylpiperidin-1-yl)-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 91960994
ethyl 1-[2-(trifluoromethyl)quinazolin-4-yl]piperidine-3-carboxylate
CID 56731130
2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
CID 82563127
ethyl (3S)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 133492847
ethyl 1-[3-(hydroxymethyl)quinolin-2-yl]piperidine-3-carboxylate
CID 91662062
ethyl 1-(1-methyl-6-propylpyrazolo[5,4-d]pyrimidin-4-yl)piperidine-3-carboxylate
CID 56897120
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate (CID 91960758) is ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(N(C)C)nc3[nH]c(C)cc23)C1.
What is the InChIKey of ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is ZXVDKSZBWVUNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-5-24-16(23)12-7-6-8-22(10-12)15-13-9-11(2)18-14(13)19-17(20-15)21(3)4/h9,12H,5-8,10H2,1-4H3,(H,18,19,20).
What are the key properties of ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 331.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 91960758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).