(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C31H41N7O3 — CID 139467993

About (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139467993) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139467993
• Molecular Formula: C31H41N7O3
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.33
• IUPAC Name: (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncc(C3CC3)cn2)C(=O)O)cn1
• InChI: InChI=1S/C31H41N7O3/c1-22-7-12-27(21-33-22)41-18-17-38(15-3-2-6-26-11-10-24-5-4-14-32-29(24)36-26)16-13-28(30(39)40)37-31-34-19-25(20-35-31)23-8-9-23/h7,10-12,19-21,23,28H,2-6,8-9,13-18H2,1H3,(H,32,36)(H,39,40)(H,34,35,37)/t28-/m0/s1
• InChIKey: CYDNNSDFJUHKHQ-NDEPHWFRSA-N
• XLogP: 4.47
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139467993) is (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncc(C3CC3)cn2)C(=O)O)cn1.

What is the InChIKey of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is CYDNNSDFJUHKHQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-22-7-12-27(21-33-22)41-18-17-38(15-3-2-6-26-11-10-24-5-4-14-32-29(24)36-26)16-13-28(30(39)40)37-31-34-19-25(20-35-31)23-8-9-23/h7,10-12,19-21,23,28H,2-6,8-9,13-18H2,1H3,(H,32,36)(H,39,40)(H,34,35,37)/t28-/m0/s1.

What are the key properties of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

(2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 559.72 g/mol, XLogP of 4.47, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139467993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).