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

C28H37FN6O3 — CID 139464507

IUPAC(2S)-2-[(7-fluoro-2-methylquinazolin-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](Nc1nc(C)nc2cc(F)ccc12)C(=O)O
InChIInChI=1S/C28H37FN6O3/c1-19-31-25-18-21(29)9-11-23(25)27(32-19)34-24(28(36)37)12-15-35(16-17-38-2)14-4-3-7-22-10-8-20-6-5-13-30-26(20)33-22/h8-11,18,24H,3-7,12-17H2,1-2H3,(H,30,33)(H,36,37)(H,31,32,34)/t24-/m0/s1
InChIKeyJIRFVZBHOYIAGH-DEOSSOPVSA-N
MW524.64 g/mol
LogP4.06
Rot. Bonds14

About (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-methoxyethyl-[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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139464507) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is (2S)-2-[(7-fluoro-2-methylquinazolin-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
PubChem CID139464507
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Name(2S)-2-[(7-fluoro-2-methylquinazolin-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](Nc1nc(C)nc2cc(F)ccc12)C(=O)O
InChIInChI=1S/C28H37FN6O3/c1-19-31-25-18-21(29)9-11-23(25)27(32-19)34-24(28(36)37)12-15-35(16-17-38-2)14-4-3-7-22-10-8-20-6-5-13-30-26(20)33-22/h8-11,18,24H,3-7,12-17H2,1-2H3,(H,30,33)(H,36,37)(H,31,32,34)/t24-/m0/s1
InChIKeyJIRFVZBHOYIAGH-DEOSSOPVSA-N
XLogP4.06
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.06
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-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-[(7-fluoro-2-methylquinazolin-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139464507) is (2S)-2-[(7-fluoro-2-methylquinazolin-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-[(7-fluoro-2-methylquinazolin-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-[(7-fluoro-2-methylquinazolin-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](Nc1nc(C)nc2cc(F)ccc12)C(=O)O.
What is the InChIKey of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?
The InChIKey is JIRFVZBHOYIAGH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-19-31-25-18-21(29)9-11-23(25)27(32-19)34-24(28(36)37)12-15-35(16-17-38-2)14-4-3-7-22-10-8-20-6-5-13-30-26(20)33-22/h8-11,18,24H,3-7,12-17H2,1-2H3,(H,30,33)(H,36,37)(H,31,32,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-methoxyethyl-[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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 524.64 g/mol, XLogP of 4.06, 14 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-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139464507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).