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

C26H31N5O3 — CID 146462331

IUPAC(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(O)[C@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)Nc1ncnc2ccccc12
InChIInChI=1S/C26H31N5O3/c32-26(33)23(31-25-21-5-1-2-6-22(21)28-16-29-25)11-13-34-20-14-17(15-20)7-9-19-10-8-18-4-3-12-27-24(18)30-19/h1-2,5-6,8,10,16-17,20,23H,3-4,7,9,11-15H2,(H,27,30)(H,32,33)(H,28,29,31)/t17?,20?,23-/m0/s1
InChIKeyGCVAXIGGNSLEIF-MLFGXNJISA-N
MW461.57 g/mol
LogP4.07
Rot. Bonds10

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

(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462331) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
PubChem CID146462331
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
SMILESO=C(O)[C@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)Nc1ncnc2ccccc12
InChIInChI=1S/C26H31N5O3/c32-26(33)23(31-25-21-5-1-2-6-22(21)28-16-29-25)11-13-34-20-14-17(15-20)7-9-19-10-8-18-4-3-12-27-24(18)30-19/h1-2,5-6,8,10,16-17,20,23H,3-4,7,9,11-15H2,(H,27,30)(H,32,33)(H,28,29,31)/t17?,20?,23-/m0/s1
InChIKeyGCVAXIGGNSLEIF-MLFGXNJISA-N
XLogP4.07
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(quinazolin-4-ylamino)-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

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
(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
(2S)-2-(pyridine-2-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153475025
2-[(2-chlorobenzoyl)amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462286
(2S)-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139464240
(2S)-2-(3-methylbutanoylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 153153214
(2R)-2-(quinazolin-4-ylamino)-3-[(3R)-1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]piperidin-3-yl]oxypropanoic acid
CID 165121716
(2S)-2-(quinoline-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462579
4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid;hydrochloride
CID 175474830
(2S)-2-[(4-phenylcyclohexyl)oxycarbonylamino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
CID 146462126
4-[3-hydroxypropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
CID 139463749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The IUPAC name of (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462331) is (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.
What is the SMILES notation for (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The canonical SMILES for (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(O)[C@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)Nc1ncnc2ccccc12.
What is the InChIKey of (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
The InChIKey is GCVAXIGGNSLEIF-MLFGXNJISA-N. The full InChI is InChI=1S/C26H31N5O3/c32-26(33)23(31-25-21-5-1-2-6-22(21)28-16-29-25)11-13-34-20-14-17(15-20)7-9-19-10-8-18-4-3-12-27-24(18)30-19/h1-2,5-6,8,10,16-17,20,23H,3-4,7,9,11-15H2,(H,27,30)(H,32,33)(H,28,29,31)/t17?,20?,23-/m0/s1.
What are the key properties of (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?
(2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 461.57 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(quinazolin-4-ylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).