(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

C31H36FN7O3 — CID 151597171

IUPAC(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1ncnc2ccccc12
InChIInChI=1S/C31H36FN7O3/c32-23-18-25(20-33-19-23)42-17-16-39(14-4-3-7-24-11-10-22-6-5-13-34-29(22)37-24)15-12-28(31(40)41)38-30-26-8-1-2-9-27(26)35-21-36-30/h1-2,8-11,18-21,28H,3-7,12-17H2,(H,34,37)(H,40,41)(H,35,36,38)/t28-/m0/s1
InChIKeyQJSANTJBXMXHDL-NDEPHWFRSA-N
MW573.67 g/mol
LogP4.58
Rot. Bonds15

About (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (PubChem CID 151597171) has the molecular formula C31H36FN7O3 and a molecular weight of 573.67 g/mol. Its IUPAC name is (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
PubChem CID151597171
Molecular FormulaC31H36FN7O3
Molecular Weight573.67 g/mol
Exact Mass573.29
IUPAC Name(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid
SMILESO=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1ncnc2ccccc12
InChIInChI=1S/C31H36FN7O3/c32-23-18-25(20-33-19-23)42-17-16-39(14-4-3-7-24-11-10-22-6-5-13-34-29(22)37-24)15-12-28(31(40)41)38-30-26-8-1-2-9-27(26)35-21-36-30/h1-2,8-11,18-21,28H,3-7,12-17H2,(H,34,37)(H,40,41)(H,35,36,38)/t28-/m0/s1
InChIKeyQJSANTJBXMXHDL-NDEPHWFRSA-N
XLogP4.58
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The IUPAC name of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid (CID 151597171) is (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid.
What is the SMILES notation for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The canonical SMILES for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cncc(F)c1)Nc1ncnc2ccccc12.
What is the InChIKey of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
The InChIKey is QJSANTJBXMXHDL-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36FN7O3/c32-23-18-25(20-33-19-23)42-17-16-39(14-4-3-7-24-11-10-22-6-5-13-34-29(22)37-24)15-12-28(31(40)41)38-30-26-8-1-2-9-27(26)35-21-36-30/h1-2,8-11,18-21,28H,3-7,12-17H2,(H,34,37)(H,40,41)(H,35,36,38)/t28-/m0/s1.
What are the key properties of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid?
(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid has a molecular weight of 573.67 g/mol, XLogP of 4.58, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid is sourced from PubChem (CID 151597171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).