2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

C34H51FN8O4S — CID 166150820

About 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (PubChem CID 166150820) has the molecular formula C34H51FN8O4S and a molecular weight of 686.90 g/mol. Its IUPAC name is 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• PubChem CID: 166150820
• Molecular Formula: C34H51FN8O4S
• Molecular Weight: 686.90 g/mol
• Exact Mass: 686.37
• IUPAC Name: 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CCN(S(=O)(=O)N4CCCNCC4)C3)CC2)C1)C(C)C
• InChI: InChI=1S/C34H51FN8O4S/c1-25(2)43(26(3)4)33(44)29-18-28(35)6-7-30(29)47-31-19-37-24-38-32(31)40-22-34(23-40)9-15-39(16-10-34)20-27-8-14-42(21-27)48(45,46)41-13-5-11-36-12-17-41/h6-7,18-19,24-27,36H,5,8-17,20-23H2,1-4H3/t27-/m1/s1
• InChIKey: VBDJRYZMPCHGSJ-HHHXNRCGSA-N
• XLogP: 3.43
• TPSA: 114.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.90
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 166150820) is 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@H]3CCN(S(=O)(=O)N4CCCNCC4)C3)CC2)C1)C(C)C.

What is the InChIKey of 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

The InChIKey is VBDJRYZMPCHGSJ-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H51FN8O4S/c1-25(2)43(26(3)4)33(44)29-18-28(35)6-7-30(29)47-31-19-37-24-38-32(31)40-22-34(23-40)9-15-39(16-10-34)20-27-8-14-42(21-27)48(45,46)41-13-5-11-36-12-17-41/h6-7,18-19,24-27,36H,5,8-17,20-23H2,1-4H3/t27-/m1/s1.

What are the key properties of 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide?

2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide has a molecular weight of 686.90 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[(3R)-1-(1,4-diazepan-1-ylsulfonyl)pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 166150820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).