(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid

C28H37FN6O3 — CID 139464034

IUPAC(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
SMILESCOc1ccc2c(N[C@@H](CCN(CCCF)CCCCc3ccc4c(n3)NCCC4)C(=O)O)ncnc2c1
InChIInChI=1S/C28H37FN6O3/c1-38-22-10-11-23-25(18-22)31-19-32-27(23)34-24(28(36)37)12-17-35(16-5-13-29)15-3-2-7-21-9-8-20-6-4-14-30-26(20)33-21/h8-11,18-19,24H,2-7,12-17H2,1H3,(H,30,33)(H,36,37)(H,31,32,34)/t24-/m0/s1
InChIKeyPHHOCUOBAZKXBS-DEOSSOPVSA-N
MW524.64 g/mol
LogP4.33
Rot. Bonds15

About (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid

(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid (PubChem CID 139464034) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
PubChem CID139464034
Molecular FormulaC28H37FN6O3
Molecular Weight524.64 g/mol
Exact Mass524.29
IUPAC Name(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid
SMILESCOc1ccc2c(N[C@@H](CCN(CCCF)CCCCc3ccc4c(n3)NCCC4)C(=O)O)ncnc2c1
InChIInChI=1S/C28H37FN6O3/c1-38-22-10-11-23-25(18-22)31-19-32-27(23)34-24(28(36)37)12-17-35(16-5-13-29)15-3-2-7-21-9-8-20-6-4-14-30-26(20)33-21/h8-11,18-19,24H,2-7,12-17H2,1H3,(H,30,33)(H,36,37)(H,31,32,34)/t24-/m0/s1
InChIKeyPHHOCUOBAZKXBS-DEOSSOPVSA-N
XLogP4.33
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid (CID 139464034) is (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid is COc1ccc2c(N[C@@H](CCN(CCCF)CCCCc3ccc4c(n3)NCCC4)C(=O)O)ncnc2c1.
What is the InChIKey of (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid?
The InChIKey is PHHOCUOBAZKXBS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-38-22-10-11-23-25(18-22)31-19-32-27(23)34-24(28(36)37)12-17-35(16-5-13-29)15-3-2-7-21-9-8-20-6-4-14-30-26(20)33-21/h8-11,18-19,24H,2-7,12-17H2,1H3,(H,30,33)(H,36,37)(H,31,32,34)/t24-/m0/s1.
What are the key properties of (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid?
(2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid has a molecular weight of 524.64 g/mol, XLogP of 4.33, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-fluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-methoxyquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139464034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).