tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane

C40H55F2N7O3 — CID 169258022

About tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane

tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane (PubChem CID 169258022) has the molecular formula C40H55F2N7O3 and a molecular weight of 719.92 g/mol. Its IUPAC name is tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane
• PubChem CID: 169258022
• Molecular Formula: C40H55F2N7O3
• Molecular Weight: 719.92 g/mol
• Exact Mass: 719.43
• IUPAC Name: tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane
• SMILES: CC.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C6CC7(CCN(C(=O)OC(C)(C)C)CC7)C6)CC5)cn4)ncc3F)cc21
• InChI: InChI=1S/C38H49F2N7O3.C2H6/c1-24(2)47-16-17-49-34-29(39)18-27(19-31(34)47)33-30(40)23-42-35(44-33)43-32-7-6-26(22-41-32)25-8-12-45(13-9-25)28-20-38(21-28)10-14-46(15-11-38)36(48)50-37(3,4)5;1-2/h6-7,18-19,22-25,28H,8-17,20-21H2,1-5H3,(H,41,42,43,44);1-2H3
• InChIKey: XBULIYLKJCRSFJ-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.92
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane?

The IUPAC name of tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane (CID 169258022) is tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane.

What is the SMILES notation for tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane?

The canonical SMILES for tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane is CC.CC(C)N1CCOc2c(F)cc(-c3nc(Nc4ccc(C5CCN(C6CC7(CCN(C(=O)OC(C)(C)C)CC7)C6)CC5)cn4)ncc3F)cc21.

What is the InChIKey of tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane?

The InChIKey is XBULIYLKJCRSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F2N7O3.C2H6/c1-24(2)47-16-17-49-34-29(39)18-27(19-31(34)47)33-30(40)23-42-35(44-33)43-32-7-6-26(22-41-32)25-8-12-45(13-9-25)28-20-38(21-28)10-14-46(15-11-38)36(48)50-37(3,4)5;1-2/h6-7,18-19,22-25,28H,8-17,20-21H2,1-5H3,(H,41,42,43,44);1-2H3.

What are the key properties of tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane?

tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane has a molecular weight of 719.92 g/mol, XLogP of 8.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperidin-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate;ethane is sourced from PubChem (CID 169258022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).