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

C21H29N7O2 — CID 67397225

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

2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 67397225) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 67397225
• Molecular Formula: C21H29N7O2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.24
• IUPAC Name: 2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
• SMILES: Cc1c(NCC(N)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1
• InChI: InChI=1S/C21H29N7O2/c1-13-18(24-11-16(22)21(29)30)25-12-26-20(13)28-9-6-14(7-10-28)17-5-4-15-3-2-8-23-19(15)27-17/h4-5,12,14,16H,2-3,6-11,22H2,1H3,(H,23,27)(H,29,30)(H,24,25,26)
• InChIKey: MMDBNIWYHORNAP-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 129.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid (CID 67397225) is 2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid.

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

The canonical SMILES for 2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is Cc1c(NCC(N)C(=O)O)ncnc1N1CCC(c2ccc3c(n2)NCCC3)CC1.

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

The InChIKey is MMDBNIWYHORNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-13-18(24-11-16(22)21(29)30)25-12-26-20(13)28-9-6-14(7-10-28)17-5-4-15-3-2-8-23-19(15)27-17/h4-5,12,14,16H,2-3,6-11,22H2,1H3,(H,23,27)(H,29,30)(H,24,25,26).

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

2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 411.51 g/mol, XLogP of 1.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[[5-methyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 67397225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).