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

C31H38F2N6O3 — CID 139464135

About (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139464135) has the molecular formula C31H38F2N6O3 and a molecular weight of 580.68 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139464135
• Molecular Formula: C31H38F2N6O3
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.30
• IUPAC Name: (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1ncc(C2CC2)cn1
• InChI: InChI=1S/C31H38F2N6O3/c32-24-16-25(33)18-27(17-24)42-15-14-39(12-2-1-5-26-9-8-22-4-3-11-34-29(22)37-26)13-10-28(30(40)41)38-31-35-19-23(20-36-31)21-6-7-21/h8-9,16-21,28H,1-7,10-15H2,(H,34,37)(H,40,41)(H,35,36,38)/t28-/m0/s1
• InChIKey: SMOUFUVGVQQPHS-NDEPHWFRSA-N
• XLogP: 5.04
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	5.04
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-cyclopropylpyrimidin-2-yl)amino]-4-[2-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139464135) is (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1ncc(C2CC2)cn1.

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

The InChIKey is SMOUFUVGVQQPHS-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38F2N6O3/c32-24-16-25(33)18-27(17-24)42-15-14-39(12-2-1-5-26-9-8-22-4-3-11-34-29(22)37-26)13-10-28(30(40)41)38-31-35-19-23(20-36-31)21-6-7-21/h8-9,16-21,28H,1-7,10-15H2,(H,34,37)(H,40,41)(H,35,36,38)/t28-/m0/s1.

What are the key properties of (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-(3,5-difluorophenoxy)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-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 580.68 g/mol, XLogP of 5.04, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139464135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).