tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C27H28F2N6O2 — CID 146405531

About tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 146405531) has the molecular formula C27H28F2N6O2 and a molecular weight of 506.56 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• PubChem CID: 146405531
• Molecular Formula: C27H28F2N6O2
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.22
• IUPAC Name: tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccc(F)cc34)c2C1
• InChI: InChI=1S/C27H28F2N6O2/c1-27(2,3)37-26(36)35-9-7-23-21(15-35)25(34-24(33-23)17-10-19(29)14-30-12-17)31-8-6-16-13-32-22-5-4-18(28)11-20(16)22/h4-5,10-14,32H,6-9,15H2,1-3H3,(H,31,33,34)
• InChIKey: FQLZERONEAMLJE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The IUPAC name of tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 146405531) is tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccc(F)cc34)c2C1.

What is the InChIKey of tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

The InChIKey is FQLZERONEAMLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2/c1-27(2,3)37-26(36)35-9-7-23-21(15-35)25(34-24(33-23)17-10-19(29)14-30-12-17)31-8-6-16-13-32-22-5-4-18(28)11-20(16)22/h4-5,10-14,32H,6-9,15H2,1-3H3,(H,31,33,34).

What are the key properties of tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?

tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 506.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(5-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 146405531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).