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

C29H37FN6O3 — CID 168678880

IUPAC(2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
SMILESCO[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccccc2)ncn1)C(=O)O
InChIInChI=1S/C29H37FN6O3/c1-39-26(30)19-36(16-6-5-11-23-13-12-22-10-7-15-31-28(22)34-23)17-14-24(29(37)38)35-27-18-25(32-20-33-27)21-8-3-2-4-9-21/h2-4,8-9,12-13,18,20,24,26H,5-7,10-11,14-17,19H2,1H3,(H,31,34)(H,37,38)(H,32,33,35)/t24-,26+/m0/s1
InChIKeyVKLZEAVMELGDBO-AZGAKELHSA-N
MW536.65 g/mol
LogP4.42
Rot. Bonds15

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

(2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 168678880) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
PubChem CID168678880
Molecular FormulaC29H37FN6O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC Name(2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid
SMILESCO[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccccc2)ncn1)C(=O)O
InChIInChI=1S/C29H37FN6O3/c1-39-26(30)19-36(16-6-5-11-23-13-12-22-10-7-15-31-28(22)34-23)17-14-24(29(37)38)35-27-18-25(32-20-33-27)21-8-3-2-4-9-21/h2-4,8-9,12-13,18,20,24,26H,5-7,10-11,14-17,19H2,1H3,(H,31,34)(H,37,38)(H,32,33,35)/t24-,26+/m0/s1
InChIKeyVKLZEAVMELGDBO-AZGAKELHSA-N
XLogP4.42
TPSA112.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)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)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid (CID 168678880) is (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is CO[C@@H](F)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-c2ccccc2)ncn1)C(=O)O.
What is the InChIKey of (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is VKLZEAVMELGDBO-AZGAKELHSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-39-26(30)19-36(16-6-5-11-23-13-12-22-10-7-15-31-28(22)34-23)17-14-24(29(37)38)35-27-18-25(32-20-33-27)21-8-3-2-4-9-21/h2-4,8-9,12-13,18,20,24,26H,5-7,10-11,14-17,19H2,1H3,(H,31,34)(H,37,38)(H,32,33,35)/t24-,26+/m0/s1.
What are the key properties of (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid?
(2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 536.65 g/mol, XLogP of 4.42, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(2S)-2-fluoro-2-methoxyethyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 168678880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).