(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid

C28H36N6O2S — CID 58149657

About (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid (PubChem CID 58149657) has the molecular formula C28H36N6O2S and a molecular weight of 520.70 g/mol. Its IUPAC name is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid
• PubChem CID: 58149657
• Molecular Formula: C28H36N6O2S
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.26
• IUPAC Name: (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid
• SMILES: CCc1c(NC[C@H](CCc2ccsc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C28H36N6O2S/c1-2-23-26(30-16-22(28(35)36)6-5-19-11-15-37-17-19)31-18-32-27(23)34-13-9-20(10-14-34)24-8-7-21-4-3-12-29-25(21)33-24/h7-8,11,15,17-18,20,22H,2-6,9-10,12-14,16H2,1H3,(H,29,33)(H,35,36)(H,30,31,32)/t22-/m0/s1
• InChIKey: XHCXWAJOEQRYAI-QFIPXVFZSA-N
• XLogP: 4.98
• TPSA: 103.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid?

The IUPAC name of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid (CID 58149657) is (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid.

What is the SMILES notation for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid?

The canonical SMILES for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid is CCc1c(NC[C@H](CCc2ccsc2)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

What is the InChIKey of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid?

The InChIKey is XHCXWAJOEQRYAI-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H36N6O2S/c1-2-23-26(30-16-22(28(35)36)6-5-19-11-15-37-17-19)31-18-32-27(23)34-13-9-20(10-14-34)24-8-7-21-4-3-12-29-25(21)33-24/h7-8,11,15,17-18,20,22H,2-6,9-10,12-14,16H2,1H3,(H,29,33)(H,35,36)(H,30,31,32)/t22-/m0/s1.

What are the key properties of (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid?

(2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid has a molecular weight of 520.70 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[5-ethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]-4-thiophen-3-ylbutanoic acid is sourced from PubChem (CID 58149657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).