2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid

C20H23N9O4 — CID 135848323

About 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid

2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 135848323) has the molecular formula C20H23N9O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid
• PubChem CID: 135848323
• Molecular Formula: C20H23N9O4
• Molecular Weight: 453.46 g/mol
• Exact Mass: 453.19
• IUPAC Name: 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)CC(CCc1ccc(C(=O)NC(Cc3nn[nH]n3)C(=O)O)cc1)CN2
• InChI: InChI=1S/C20H23N9O4/c21-20-24-16-13(18(31)25-20)7-11(9-22-16)2-1-10-3-5-12(6-4-10)17(30)23-14(19(32)33)8-15-26-28-29-27-15/h3-6,11,14H,1-2,7-9H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31)
• InChIKey: SCSSRYZFHLJRAV-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 204.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.46
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid?

The IUPAC name of 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid (CID 135848323) is 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid.

What is the SMILES notation for 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid?

The canonical SMILES for 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid is Nc1nc2c(c(=O)[nH]1)CC(CCc1ccc(C(=O)NC(Cc3nn[nH]n3)C(=O)O)cc1)CN2.

What is the InChIKey of 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid?

The InChIKey is SCSSRYZFHLJRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N9O4/c21-20-24-16-13(18(31)25-20)7-11(9-22-16)2-1-10-3-5-12(6-4-10)17(30)23-14(19(32)33)8-15-26-28-29-27-15/h3-6,11,14H,1-2,7-9H2,(H,23,30)(H,32,33)(H,26,27,28,29)(H4,21,22,24,25,31).

What are the key properties of 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid?

2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 453.46 g/mol, XLogP of -0.49, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl]amino]-3-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 135848323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).