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

C22H29BrF2N6O2 — CID 139463739

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

2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139463739) has the molecular formula C22H29BrF2N6O2 and a molecular weight of 527.41 g/mol. Its IUPAC name is 2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139463739
• Molecular Formula: C22H29BrF2N6O2
• Molecular Weight: 527.41 g/mol
• Exact Mass: 526.15
• IUPAC Name: 2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ncncc1Br
• InChI: InChI=1S/C22H29BrF2N6O2/c23-17-12-26-14-28-21(17)30-18(22(32)33)8-11-31(13-19(24)25)10-2-1-5-16-7-6-15-4-3-9-27-20(15)29-16/h6-7,12,14,18-19H,1-5,8-11,13H2,(H,27,29)(H,32,33)(H,26,28,30)
• InChIKey: DYDILDFAKXZKLT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.41
LogP ≤ 5	3.84
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-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of 2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139463739) is 2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for 2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)C(CCN(CCCCc1ccc2c(n1)NCCC2)CC(F)F)Nc1ncncc1Br.

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

The InChIKey is DYDILDFAKXZKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrF2N6O2/c23-17-12-26-14-28-21(17)30-18(22(32)33)8-11-31(13-19(24)25)10-2-1-5-16-7-6-15-4-3-9-27-20(15)29-16/h6-7,12,14,18-19H,1-5,8-11,13H2,(H,27,29)(H,32,33)(H,26,28,30).

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

2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 527.41 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromopyrimidin-4-yl)amino]-4-[2,2-difluoroethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139463739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).