tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C21H26N6O3 — CID 71046905

About tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 71046905) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 71046905
• Molecular Formula: C21H26N6O3
• Molecular Weight: 410.48 g/mol
• Exact Mass: 410.21
• IUPAC Name: tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(C2Cc3c(Nc4ccc(=O)[nH]c4)ncnc3N2)CC1
• InChI: InChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)27-8-6-13(7-9-27)16-10-15-18(23-12-24-19(15)26-16)25-14-4-5-17(28)22-11-14/h4-6,11-12,16H,7-10H2,1-3H3,(H,22,28)(H2,23,24,25,26)
• InChIKey: GFGAEWLMTAKMRX-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.48
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 71046905) is tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(C2Cc3c(Nc4ccc(=O)[nH]c4)ncnc3N2)CC1.

What is the InChIKey of tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is GFGAEWLMTAKMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-21(2,3)30-20(29)27-8-6-13(7-9-27)16-10-15-18(23-12-24-19(15)26-16)25-14-4-5-17(28)22-11-14/h4-6,11-12,16H,7-10H2,1-3H3,(H,22,28)(H2,23,24,25,26).

What are the key properties of tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(6-oxo-1H-pyridin-3-yl)amino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 71046905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).