N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide

C17H22N8O — CID 167923530

IUPACN-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide
SMILESCCc1c[nH]c2ncnc(N3CCC(C)C(NC(=O)c4cn[nH]n4)C3)c12
InChIInChI=1S/C17H22N8O/c1-3-11-6-18-15-14(11)16(20-9-19-15)25-5-4-10(2)13(8-25)22-17(26)12-7-21-24-23-12/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,22,26)(H,18,19,20)(H,21,23,24)
InChIKeyIGCPCGITRVWAJD-UHFFFAOYSA-N
MW354.42 g/mol
LogP1.28
Rot. Bonds4

About N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide

N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide (PubChem CID 167923530) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide
PubChem CID167923530
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC NameN-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide
SMILESCCc1c[nH]c2ncnc(N3CCC(C)C(NC(=O)c4cn[nH]n4)C3)c12
InChIInChI=1S/C17H22N8O/c1-3-11-6-18-15-14(11)16(20-9-19-15)25-5-4-10(2)13(8-25)22-17(26)12-7-21-24-23-12/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,22,26)(H,18,19,20)(H,21,23,24)
InChIKeyIGCPCGITRVWAJD-UHFFFAOYSA-N
XLogP1.28
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-4-(3-methylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167907366
2-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]propan-2-ol
CID 167813431
1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167868077
4-cyclobutyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 167770192
5-ethyl-4-[4-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167867661
4-cyclohexyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-ol
CID 167879818
dimethyl 1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3,4-dicarboxylate
CID 167973590
3-cyclopropyl-1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-3-ol
CID 167819507
4-(2,5-dihydropyrrol-1-yl)-5-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 167791688
5-ethyl-4-(3-methylsulfinylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167781154
5-ethyl-4-(3-propan-2-ylazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 167944927
6-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-9-amine
CID 167944379

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide (CID 167923530) is N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide is CCc1c[nH]c2ncnc(N3CCC(C)C(NC(=O)c4cn[nH]n4)C3)c12.
What is the InChIKey of N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide?
The InChIKey is IGCPCGITRVWAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O/c1-3-11-6-18-15-14(11)16(20-9-19-15)25-5-4-10(2)13(8-25)22-17(26)12-7-21-24-23-12/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,22,26)(H,18,19,20)(H,21,23,24).
What are the key properties of N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide?
N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide has a molecular weight of 354.42 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-methylpiperidin-3-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 167923530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).