2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

C17H25FN6O3 — CID 122025628

IUPAC2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCN(c3ncc(F)cn3)CC2)C1
InChIInChI=1S/C17H25FN6O3/c1-2-22(11-15(25)26)14-7-13(8-14)21-17(27)24-5-3-23(4-6-24)16-19-9-12(18)10-20-16/h9-10,13-14H,2-8,11H2,1H3,(H,21,27)(H,25,26)
InChIKeyOMQYTYCOAPISCD-UHFFFAOYSA-N
MW380.42 g/mol
LogP0.38
Rot. Bonds6

About 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (PubChem CID 122025628) has the molecular formula C17H25FN6O3 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
PubChem CID122025628
Molecular FormulaC17H25FN6O3
Molecular Weight380.42 g/mol
Exact Mass380.20
IUPAC Name2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCN(c3ncc(F)cn3)CC2)C1
InChIInChI=1S/C17H25FN6O3/c1-2-22(11-15(25)26)14-7-13(8-14)21-17(27)24-5-3-23(4-6-24)16-19-9-12(18)10-20-16/h9-10,13-14H,2-8,11H2,1H3,(H,21,27)(H,25,26)
InChIKeyOMQYTYCOAPISCD-UHFFFAOYSA-N
XLogP0.38
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid (CID 122025628) is 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCN(c3ncc(F)cn3)CC2)C1.
What is the InChIKey of 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
The InChIKey is OMQYTYCOAPISCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6O3/c1-2-22(11-15(25)26)14-7-13(8-14)21-17(27)24-5-3-23(4-6-24)16-19-9-12(18)10-20-16/h9-10,13-14H,2-8,11H2,1H3,(H,21,27)(H,25,26).
What are the key properties of 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid has a molecular weight of 380.42 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[[4-(5-fluoropyrimidin-2-yl)piperazine-1-carbonyl]amino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122025628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).