tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C34H40FN7O5 — CID 176924624

About tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 176924624) has the molecular formula C34H40FN7O5 and a molecular weight of 645.74 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• PubChem CID: 176924624
• Molecular Formula: C34H40FN7O5
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.31
• IUPAC Name: tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
• SMILES: CC(C)N(CC#N)C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(C(=O)OC(C)(C)C)CC3)CC1
• InChI: InChI=1S/C34H40FN7O5/c1-22(2)42(17-12-36)32(43)25-18-23(35)6-7-28(25)46-30-19-37-21-39-31(30)40-14-9-24(10-15-40)45-29-8-13-38-27-11-16-41(20-26(27)29)33(44)47-34(3,4)5/h6-8,13,18-19,21-22,24H,9-11,14-17,20H2,1-5H3
• InChIKey: KWQXIMHSCNWHRJ-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 134.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The IUPAC name of tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 176924624) is tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC(C)N(CC#N)C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(Oc2ccnc3c2CN(C(=O)OC(C)(C)C)CC3)CC1.

What is the InChIKey of tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

The InChIKey is KWQXIMHSCNWHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN7O5/c1-22(2)42(17-12-36)32(43)25-18-23(35)6-7-28(25)46-30-19-37-21-39-31(30)40-14-9-24(10-15-40)45-29-8-13-38-27-11-16-41(20-26(27)29)33(44)47-34(3,4)5/h6-8,13,18-19,21-22,24H,9-11,14-17,20H2,1-5H3.

What are the key properties of tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?

tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 645.74 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[5-[2-[cyanomethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 176924624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).