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

C26H36F2N6O2 — CID 169428845

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

(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 169428845) has the molecular formula C26H36F2N6O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 169428845
• Molecular Formula: C26H36F2N6O2
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.29
• IUPAC Name: (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[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)CCC(F)F)Nc1ccnc(C2CC2)n1
• InChI: InChI=1S/C26H36F2N6O2/c27-22(28)12-17-34(15-2-1-5-20-9-8-18-4-3-13-29-24(18)31-20)16-11-21(26(35)36)32-23-10-14-30-25(33-23)19-6-7-19/h8-10,14,19,21-22H,1-7,11-13,15-17H2,(H,29,31)(H,35,36)(H,30,32,33)/t21-/m0/s1
• InChIKey: YVJXZFVLVKSWNA-NRFANRHFSA-N
• XLogP: 4.34
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.34
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 (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 169428845) is (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[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)CCC(F)F)Nc1ccnc(C2CC2)n1.

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

The InChIKey is YVJXZFVLVKSWNA-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36F2N6O2/c27-22(28)12-17-34(15-2-1-5-20-9-8-18-4-3-13-29-24(18)31-20)16-11-21(26(35)36)32-23-10-14-30-25(33-23)19-6-7-19/h8-10,14,19,21-22H,1-7,11-13,15-17H2,(H,29,31)(H,35,36)(H,30,32,33)/t21-/m0/s1.

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

(2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 502.61 g/mol, XLogP of 4.34, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-cyclopropylpyrimidin-4-yl)amino]-4-[3,3-difluoropropyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 169428845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).