(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C33H38F2N6O3 — CID 139463861

IUPAC(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCc1nc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccc(F)cc2)C(=O)O)c2ccc(F)cc2n1
InChIInChI=1S/C33H38F2N6O3/c1-22-37-30-21-25(35)10-14-28(30)32(38-22)40-29(33(42)43)15-18-41(19-20-44-27-12-8-24(34)9-13-27)17-3-2-6-26-11-7-23-5-4-16-36-31(23)39-26/h7-14,21,29H,2-6,15-20H2,1H3,(H,36,39)(H,42,43)(H,37,38,40)/t29-/m0/s1
InChIKeyWTPBTCDPVXXKAZ-LJAQVGFWSA-N
MW604.70 g/mol
LogP5.63
Rot. Bonds15

About (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463861) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139463861
Molecular FormulaC33H38F2N6O3
Molecular Weight604.70 g/mol
Exact Mass604.30
IUPAC Name(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
SMILESCc1nc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccc(F)cc2)C(=O)O)c2ccc(F)cc2n1
InChIInChI=1S/C33H38F2N6O3/c1-22-37-30-21-25(35)10-14-28(30)32(38-22)40-29(33(42)43)15-18-41(19-20-44-27-12-8-24(34)9-13-27)17-3-2-6-26-11-7-23-5-4-16-36-31(23)39-26/h7-14,21,29H,2-6,15-20H2,1H3,(H,36,39)(H,42,43)(H,37,38,40)/t29-/m0/s1
InChIKeyWTPBTCDPVXXKAZ-LJAQVGFWSA-N
XLogP5.63
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.70
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463861) is (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is Cc1nc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccc(F)cc2)C(=O)O)c2ccc(F)cc2n1.
What is the InChIKey of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is WTPBTCDPVXXKAZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-22-37-30-21-25(35)10-14-28(30)32(38-22)40-29(33(42)43)15-18-41(19-20-44-27-12-8-24(34)9-13-27)17-3-2-6-26-11-7-23-5-4-16-36-31(23)39-26/h7-14,21,29H,2-6,15-20H2,1H3,(H,36,39)(H,42,43)(H,37,38,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 604.70 g/mol, XLogP of 5.63, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-(4-fluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).