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

C24H35BrN6O3 — CID 139463810

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

(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463810) has the molecular formula C24H35BrN6O3 and a molecular weight of 535.49 g/mol. Its IUPAC name is (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463810
• Molecular Formula: C24H35BrN6O3
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.20
• IUPAC Name: (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncncc1Br)C(=O)O
• InChI: InChI=1S/C24H35BrN6O3/c1-17(34-2)15-31(13-10-21(24(32)33)30-23-20(25)14-26-16-28-23)12-4-3-7-19-9-8-18-6-5-11-27-22(18)29-19/h8-9,14,16-17,21H,3-7,10-13,15H2,1-2H3,(H,27,29)(H,32,33)(H,26,28,30)/t17-,21+/m1/s1
• InChIKey: BHUDVELHGQMMBW-UTKZUKDTSA-N
• XLogP: 3.61
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463810) is (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncncc1Br)C(=O)O.

What is the InChIKey of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is BHUDVELHGQMMBW-UTKZUKDTSA-N. The full InChI is InChI=1S/C24H35BrN6O3/c1-17(34-2)15-31(13-10-21(24(32)33)30-23-20(25)14-26-16-28-23)12-4-3-7-19-9-8-18-6-5-11-27-22(18)29-19/h8-9,14,16-17,21H,3-7,10-13,15H2,1-2H3,(H,27,29)(H,32,33)(H,26,28,30)/t17-,21+/m1/s1.

What are the key properties of (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

(2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 535.49 g/mol, XLogP of 3.61, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-bromopyrimidin-4-yl)amino]-4-[[(2R)-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).