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

C36H48F2N8O2 — CID 167205795

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

5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (PubChem CID 167205795) has the molecular formula C36H48F2N8O2 and a molecular weight of 662.83 g/mol. Its IUPAC name is 5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• PubChem CID: 167205795
• Molecular Formula: C36H48F2N8O2
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.39
• IUPAC Name: 5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(CN2CCC3(CCC(Nc4ncc(F)cn4)CC3)CC2)C1)C(C)C
• InChI: InChI=1S/C36H48F2N8O2/c1-24(2)46(25(3)4)34(47)30-17-27(37)5-6-31(30)48-32-20-39-23-42-33(32)45-14-9-26(22-45)21-44-15-12-36(13-16-44)10-7-29(8-11-36)43-35-40-18-28(38)19-41-35/h5-6,17-20,23-26,29H,7-16,21-22H2,1-4H3,(H,40,41,43)
• InChIKey: DTTDOQSDUQVUCN-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 99.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide (CID 167205795) is 5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide.

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

The canonical SMILES for 5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CCC(CN2CCC3(CCC(Nc4ncc(F)cn4)CC3)CC2)C1)C(C)C.

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

The InChIKey is DTTDOQSDUQVUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48F2N8O2/c1-24(2)46(25(3)4)34(47)30-17-27(37)5-6-31(30)48-32-20-39-23-42-33(32)45-14-9-26(22-45)21-44-15-12-36(13-16-44)10-7-29(8-11-36)43-35-40-18-28(38)19-41-35/h5-6,17-20,23-26,29H,7-16,21-22H2,1-4H3,(H,40,41,43).

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

5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 662.83 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-2-[4-[3-[[9-[(5-fluoropyrimidin-2-yl)amino]-3-azaspiro[5.5]undecan-3-yl]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 167205795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).