2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

C40H53FN6O2 — CID 167204866

About 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 167204866) has the molecular formula C40H53FN6O2 and a molecular weight of 668.90 g/mol. Its IUPAC name is 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 167204866
• Molecular Formula: C40H53FN6O2
• Molecular Weight: 668.90 g/mol
• Exact Mass: 668.42
• IUPAC Name: 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• SMILES: C=Cc1cccc(NC2CCC3(CC2)CCN(C[C@@H]2CCN(c4ncncc4Oc4ccc(F)cc4C(=O)N(C(C)C)C(C)C)C2)CC3)c1
• InChI: InChI=1S/C40H53FN6O2/c1-6-30-8-7-9-34(22-30)44-33-12-15-40(16-13-33)17-20-45(21-18-40)25-31-14-19-46(26-31)38-37(24-42-27-43-38)49-36-11-10-32(41)23-35(36)39(48)47(28(2)3)29(4)5/h6-11,22-24,27-29,31,33,44H,1,12-21,25-26H2,2-5H3/t31-/m0/s1
• InChIKey: RXXHDWALJUJECO-HKBQPEDESA-N
• XLogP: 8.27
• TPSA: 73.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.90
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 167204866) is 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is C=Cc1cccc(NC2CCC3(CC2)CCN(C[C@@H]2CCN(c4ncncc4Oc4ccc(F)cc4C(=O)N(C(C)C)C(C)C)C2)CC3)c1.

What is the InChIKey of 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is RXXHDWALJUJECO-HKBQPEDESA-N. The full InChI is InChI=1S/C40H53FN6O2/c1-6-30-8-7-9-34(22-30)44-33-12-15-40(16-13-33)17-20-45(21-18-40)25-31-14-19-46(26-31)38-37(24-42-27-43-38)49-36-11-10-32(41)23-35(36)39(48)47(28(2)3)29(4)5/h6-11,22-24,27-29,31,33,44H,1,12-21,25-26H2,2-5H3/t31-/m0/s1.

What are the key properties of 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 668.90 g/mol, XLogP of 8.27, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3S)-3-[[9-(3-ethenylanilino)-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 167204866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).