3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

C19H29N7 — CID 91775051

IUPAC3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCC(c3ncncc3C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C19H29N7/c1-3-26-17(23-24-19(26)15-8-16(20)9-15)11-25-6-4-14(5-7-25)18-13(2)10-21-12-22-18/h10,12,14-16H,3-9,11,20H2,1-2H3
InChIKeyQTWKJWFRBFMRKG-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.98
Rot. Bonds5

About 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine

3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (PubChem CID 91775051) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
PubChem CID91775051
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Name3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
SMILESCCn1c(CN2CCC(c3ncncc3C)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C19H29N7/c1-3-26-17(23-24-19(26)15-8-16(20)9-15)11-25-6-4-14(5-7-25)18-13(2)10-21-12-22-18/h10,12,14-16H,3-9,11,20H2,1-2H3
InChIKeyQTWKJWFRBFMRKG-UHFFFAOYSA-N
XLogP1.98
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-ethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91780106
4-[1-(cyclopropylmethyl)piperidin-4-yl]-5-methylpyrimidine
CID 73440387
[2-[[4-[[5-(3-aminocyclobutyl)-4-ethyl-1,2,4-triazol-3-yl]methyl]piperazin-1-yl]methyl]phenyl]methanol
CID 91767706
4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(2-methylphenyl)methyl]piperidine
CID 72883399
4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidine
CID 70737667
3-[4-methyl-5-[(4-propylpiperidin-1-yl)methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91782942
3-[4-ethyl-5-[(6-methyl-3-pyridinyl)oxymethyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91781413
1-methyl-2-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]indole
CID 74248694
4-[4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 70729924
2-[[4-[4-ethyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-5-methylpyrazine
CID 72859690
3-[4-methyl-5-[[4-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine
CID 91773371
1-benzyl-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 72868368

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The IUPAC name of 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine (CID 91775051) is 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine.
What is the SMILES notation for 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The canonical SMILES for 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is CCn1c(CN2CCC(c3ncncc3C)CC2)nnc1C1CC(N)C1.
What is the InChIKey of 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
The InChIKey is QTWKJWFRBFMRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-3-26-17(23-24-19(26)15-8-16(20)9-15)11-25-6-4-14(5-7-25)18-13(2)10-21-12-22-18/h10,12,14-16H,3-9,11,20H2,1-2H3.
What are the key properties of 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine?
3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine has a molecular weight of 355.49 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-[[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-amine is sourced from PubChem (CID 91775051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).