tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

C26H32F2N8O3 — CID 166061342

About tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate

tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 166061342) has the molecular formula C26H32F2N8O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• PubChem CID: 166061342
• Molecular Formula: C26H32F2N8O3
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.26
• IUPAC Name: tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
• SMILES: COc1ccnc(Nc2cc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4(F)F)C3)nc(-c3cnn(C)c3)n2)c1
• InChI: InChI=1S/C26H32F2N8O3/c1-24(2,3)39-23(37)35-9-7-25(26(27,28)16-35)14-36(15-25)21-11-20(31-19-10-18(38-5)6-8-29-19)32-22(33-21)17-12-30-34(4)13-17/h6,8,10-13H,7,9,14-16H2,1-5H3,(H,29,31,32,33)
• InChIKey: YBXFJOGEUGBMTO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 110.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The IUPAC name of tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 166061342) is tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is COc1ccnc(Nc2cc(N3CC4(CCN(C(=O)OC(C)(C)C)CC4(F)F)C3)nc(-c3cnn(C)c3)n2)c1.

What is the InChIKey of tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

The InChIKey is YBXFJOGEUGBMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N8O3/c1-24(2,3)39-23(37)35-9-7-25(26(27,28)16-35)14-36(15-25)21-11-20(31-19-10-18(38-5)6-8-29-19)32-22(33-21)17-12-30-34(4)13-17/h6,8,10-13H,7,9,14-16H2,1-5H3,(H,29,31,32,33).

What are the key properties of tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate?

tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 542.59 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5,5-difluoro-2-[6-[(4-methoxy-2-pyridinyl)amino]-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 166061342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).