2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C26H37N5O3 — CID 146462461

IUPAC2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC(C)(C)c1nccc(NC(CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)n1
InChIInChI=1S/C26H37N5O3/c1-26(2,3)25-28-13-10-22(31-25)30-21(24(32)33)11-14-34-20-15-17(16-20)6-8-19-9-7-18-5-4-12-27-23(18)29-19/h7,9-10,13,17,20-21H,4-6,8,11-12,14-16H2,1-3H3,(H,27,29)(H,32,33)(H,28,30,31)
InChIKeyYTUBRUYVLQQKJN-UHFFFAOYSA-N
MW467.61 g/mol
LogP4.21
Rot. Bonds10

About 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462461) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462461
Molecular FormulaC26H37N5O3
Molecular Weight467.61 g/mol
Exact Mass467.29
IUPAC Name2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCC(C)(C)c1nccc(NC(CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)n1
InChIInChI=1S/C26H37N5O3/c1-26(2,3)25-28-13-10-22(31-25)30-21(24(32)33)11-14-34-20-15-17(16-20)6-8-19-9-7-18-5-4-12-27-23(18)29-19/h7,9-10,13,17,20-21H,4-6,8,11-12,14-16H2,1-3H3,(H,27,29)(H,32,33)(H,28,30,31)
InChIKeyYTUBRUYVLQQKJN-UHFFFAOYSA-N
XLogP4.21
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462461) is 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is CC(C)(C)c1nccc(NC(CCOC2CC(CCc3ccc4c(n3)NCCC4)C2)C(=O)O)n1.
What is the InChIKey of 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is YTUBRUYVLQQKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-26(2,3)25-28-13-10-22(31-25)30-21(24(32)33)11-14-34-20-15-17(16-20)6-8-19-9-7-18-5-4-12-27-23(18)29-19/h7,9-10,13,17,20-21H,4-6,8,11-12,14-16H2,1-3H3,(H,27,29)(H,32,33)(H,28,30,31).
What are the key properties of 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 467.61 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylpyrimidin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).