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

C23H31BrN6O2 — CID 139464643

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

2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139464643) has the molecular formula C23H31BrN6O2 and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139464643
• Molecular Formula: C23H31BrN6O2
• Molecular Weight: 503.45 g/mol
• Exact Mass: 502.17
• IUPAC Name: 2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncc(Br)cn1
• InChI: InChI=1S/C23H31BrN6O2/c24-17-14-26-23(27-15-17)29-20(22(31)32)10-13-30(19-8-9-19)12-2-1-5-18-7-6-16-4-3-11-25-21(16)28-18/h6-7,14-15,19-20H,1-5,8-13H2,(H,25,28)(H,31,32)(H,26,27,29)
• InChIKey: SCRCAQQUVBRYQQ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139464643) is 2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for 2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)C1CC1)Nc1ncc(Br)cn1.

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

The InChIKey is SCRCAQQUVBRYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN6O2/c24-17-14-26-23(27-15-17)29-20(22(31)32)10-13-30(19-8-9-19)12-2-1-5-18-7-6-16-4-3-11-25-21(16)28-18/h6-7,14-15,19-20H,1-5,8-13H2,(H,25,28)(H,31,32)(H,26,27,29).

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

2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 503.45 g/mol, XLogP of 3.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromopyrimidin-2-yl)amino]-4-[cyclopropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139464643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).