1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

C17H22N6O3 — CID 56890986

IUPAC1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCCNc1ncc(C(=O)N2CCC(C(=O)O)(n3cc(C)cn3)CC2)cn1
InChIInChI=1S/C17H22N6O3/c1-3-18-16-19-9-13(10-20-16)14(24)22-6-4-17(5-7-22,15(25)26)23-11-12(2)8-21-23/h8-11H,3-7H2,1-2H3,(H,25,26)(H,18,19,20)
InChIKeyMCLKVUAJWCWNBM-UHFFFAOYSA-N
MW358.40 g/mol
LogP1.13
Rot. Bonds5

About 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid

1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (PubChem CID 56890986) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
PubChem CID56890986
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
SMILESCCNc1ncc(C(=O)N2CCC(C(=O)O)(n3cc(C)cn3)CC2)cn1
InChIInChI=1S/C17H22N6O3/c1-3-18-16-19-9-13(10-20-16)14(24)22-6-4-17(5-7-22,15(25)26)23-11-12(2)8-21-23/h8-11H,3-7H2,1-2H3,(H,25,26)(H,18,19,20)
InChIKeyMCLKVUAJWCWNBM-UHFFFAOYSA-N
XLogP1.13
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 132385679
Methyl 1-acetyl-4-(pyrimidine-5-carbonylamino)piperidine-4-carboxylate
CID 67534115
1-Methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate
CID 67534446
1-Acetyl-4-(pyrimidine-5-carbonylamino)piperidine-4-carboxylic acid
CID 67534598
Methyl 4-(pyrimidine-5-carbonylamino)piperidine-4-carboxylate
CID 67534840
4-Methoxycarbonyl-4-(pyrimidine-5-carbonylamino)piperidine-1-carboxylic acid
CID 67534994
4-[2-[[5-Carbamoyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]ethyl]piperidine-1-carboxylic acid
CID 169731075
4-[[[5-Carbamoyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylic acid
CID 169732787
1-[6-(aminocarbonyl)pyrazin-2-yl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
CID 56885408
1-[[2-(Propylamino)pyrimidin-5-yl]methyl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56892107
1-[2-Amino-6-(propan-2-ylamino)pyrimidin-4-yl]-4-pyrazol-1-ylpiperidine-4-carboxylic acid
CID 56896480
1-{6-[(dimethylamino)carbonyl]pyrazin-2-yl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
CID 56899930

Frequently Asked Questions

What is the IUPAC name of 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid (CID 56890986) is 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is CCNc1ncc(C(=O)N2CCC(C(=O)O)(n3cc(C)cn3)CC2)cn1.
What is the InChIKey of 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
The InChIKey is MCLKVUAJWCWNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-3-18-16-19-9-13(10-20-16)14(24)22-6-4-17(5-7-22,15(25)26)23-11-12(2)8-21-23/h8-11H,3-7H2,1-2H3,(H,25,26)(H,18,19,20).
What are the key properties of 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid?
1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid has a molecular weight of 358.40 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(ethylamino)pyrimidine-5-carbonyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56890986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).