(2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C27H35FN6O3 — CID 139463583

IUPAC(2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2c(F)cccc12)C(=O)O
InChIInChI=1S/C27H35FN6O3/c1-37-17-16-34(14-3-2-7-20-11-10-19-6-5-13-29-25(19)32-20)15-12-23(27(35)36)33-26-21-8-4-9-22(28)24(21)30-18-31-26/h4,8-11,18,23H,2-3,5-7,12-17H2,1H3,(H,29,32)(H,35,36)(H,30,31,33)/t23-/m0/s1
InChIKeyIIORPSLEOINQCI-QHCPKHFHSA-N
MW510.61 g/mol
LogP3.75
Rot. Bonds14

About (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463583) has the molecular formula C27H35FN6O3 and a molecular weight of 510.61 g/mol. Its IUPAC name is (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463583
Molecular FormulaC27H35FN6O3
Molecular Weight510.61 g/mol
Exact Mass510.28
IUPAC Name(2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCOCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2c(F)cccc12)C(=O)O
InChIInChI=1S/C27H35FN6O3/c1-37-17-16-34(14-3-2-7-20-11-10-19-6-5-13-29-25(19)32-20)15-12-23(27(35)36)33-26-21-8-4-9-22(28)24(21)30-18-31-26/h4,8-11,18,23H,2-3,5-7,12-17H2,1H3,(H,29,32)(H,35,36)(H,30,31,33)/t23-/m0/s1
InChIKeyIIORPSLEOINQCI-QHCPKHFHSA-N
XLogP3.75
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463583) is (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2c(F)cccc12)C(=O)O.
What is the InChIKey of (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is IIORPSLEOINQCI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H35FN6O3/c1-37-17-16-34(14-3-2-7-20-11-10-19-6-5-13-29-25(19)32-20)15-12-23(27(35)36)33-26-21-8-4-9-22(28)24(21)30-18-31-26/h4,8-11,18,23H,2-3,5-7,12-17H2,1H3,(H,29,32)(H,35,36)(H,30,31,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 510.61 g/mol, XLogP of 3.75, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(8-fluoroquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).