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

C27H33N5O3 — CID 146462268

IUPAC2-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCc1ccc2c(NC(CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)ncnc2c1
InChIInChI=1S/C27H33N5O3/c1-17-4-9-22-24(13-17)29-16-30-26(22)32-23(27(33)34)10-12-35-21-14-18(15-21)5-7-20-8-6-19-3-2-11-28-25(19)31-20/h4,6,8-9,13,16,18,21,23H,2-3,5,7,10-12,14-15H2,1H3,(H,28,31)(H,33,34)(H,29,30,32)
InChIKeyOMRZSYULRZMEAN-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.37
Rot. Bonds10

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

2-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462268) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name2-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462268
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name2-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESCc1ccc2c(NC(CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)ncnc2c1
InChIInChI=1S/C27H33N5O3/c1-17-4-9-22-24(13-17)29-16-30-26(22)32-23(27(33)34)10-12-35-21-14-18(15-21)5-7-20-8-6-19-3-2-11-28-25(19)31-20/h4,6,8-9,13,16,18,21,23H,2-3,5,7,10-12,14-15H2,1H3,(H,28,31)(H,33,34)(H,29,30,32)
InChIKeyOMRZSYULRZMEAN-UHFFFAOYSA-N
XLogP4.37
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(7-methylquinazolin-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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Related Compounds

(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462331
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462579
(2S)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxy-2-[(4,4,4-trifluoro-3,3-dimethylbutanoyl)amino]butanoic acid
CID 146462626
(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153475025
(2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462686
2-[(2-methylindazole-5-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462644
2-[(2-methylindazole-6-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462712
(2S)-2-[(2,4-dimethyl-6-oxo-1H-pyridine-3-carbonyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462300
(2S)-2-[(1-methylcyclobutyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462235
(2S)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 174336826
(2R)-2-(quinazolin-4-ylamino)-4-[(3S)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidin-3-yl]oxybutanoic acid
CID 174336825

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methylquinazolin-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-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462268) is 2-[(7-methylquinazolin-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-[(7-methylquinazolin-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-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is Cc1ccc2c(NC(CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)ncnc2c1.
What is the InChIKey of 2-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is OMRZSYULRZMEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-17-4-9-22-24(13-17)29-16-30-26(22)32-23(27(33)34)10-12-35-21-14-18(15-21)5-7-20-8-6-19-3-2-11-28-25(19)31-20/h4,6,8-9,13,16,18,21,23H,2-3,5,7,10-12,14-15H2,1H3,(H,28,31)(H,33,34)(H,29,30,32).
What are the key properties of 2-[(7-methylquinazolin-4-yl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
2-[(7-methylquinazolin-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 475.59 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methylquinazolin-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 146462268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).