tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

C28H35FN6O4 — CID 175715080

About tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate

tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (PubChem CID 175715080) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• PubChem CID: 175715080
• Molecular Formula: C28H35FN6O4
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
• SMILES: CC(C)C(=O)N(CC#N)c1cc(F)ccc1Oc1cncnc1C1N(C(=O)OC(C)(C)C)CCC12CCNC2
• InChI: InChI=1S/C28H35FN6O4/c1-18(2)25(36)34(13-10-30)20-14-19(29)6-7-21(20)38-22-15-32-17-33-23(22)24-28(8-11-31-16-28)9-12-35(24)26(37)39-27(3,4)5/h6-7,14-15,17-18,24,31H,8-9,11-13,16H2,1-5H3
• InChIKey: XQTYUXQFYAEKOD-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 120.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The IUPAC name of tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate (CID 175715080) is tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is CC(C)C(=O)N(CC#N)c1cc(F)ccc1Oc1cncnc1C1N(C(=O)OC(C)(C)C)CCC12CCNC2.

What is the InChIKey of tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

The InChIKey is XQTYUXQFYAEKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-18(2)25(36)34(13-10-30)20-14-19(29)6-7-21(20)38-22-15-32-17-33-23(22)24-28(8-11-31-16-28)9-12-35(24)26(37)39-27(3,4)5/h6-7,14-15,17-18,24,31H,8-9,11-13,16H2,1-5H3.

What are the key properties of tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate?

tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[5-[2-[cyanomethyl(2-methylpropanoyl)amino]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate is sourced from PubChem (CID 175715080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).