2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid

C26H36N6O5 — CID 143436003

About 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid

2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid (PubChem CID 143436003) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid
• PubChem CID: 143436003
• Molecular Formula: C26H36N6O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.27
• IUPAC Name: 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid
• SMILES: CCN(CC)c1ncc(N(C(=O)N2CCCC2)C(C)C)c(NC(Cc2ccc(OC=O)cc2)C(=O)O)n1
• InChI: InChI=1S/C26H36N6O5/c1-5-30(6-2)25-27-16-22(32(18(3)4)26(36)31-13-7-8-14-31)23(29-25)28-21(24(34)35)15-19-9-11-20(12-10-19)37-17-33/h9-12,16-18,21H,5-8,13-15H2,1-4H3,(H,34,35)(H,27,28,29)
• InChIKey: GTGNERFPZNALFY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid?

The IUPAC name of 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid (CID 143436003) is 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid?

The canonical SMILES for 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid is CCN(CC)c1ncc(N(C(=O)N2CCCC2)C(C)C)c(NC(Cc2ccc(OC=O)cc2)C(=O)O)n1.

What is the InChIKey of 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid?

The InChIKey is GTGNERFPZNALFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c1-5-30(6-2)25-27-16-22(32(18(3)4)26(36)31-13-7-8-14-31)23(29-25)28-21(24(34)35)15-19-9-11-20(12-10-19)37-17-33/h9-12,16-18,21H,5-8,13-15H2,1-4H3,(H,34,35)(H,27,28,29).

What are the key properties of 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid?

2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid has a molecular weight of 512.61 g/mol, XLogP of 3.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(diethylamino)-5-[propan-2-yl(pyrrolidine-1-carbonyl)amino]pyrimidin-4-yl]amino]-3-(4-formyloxyphenyl)propanoic acid is sourced from PubChem (CID 143436003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).