2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide

About 2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-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-[[1-(4-aminophenyl)sulfonylpiperidin-4-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 166150872) has the molecular formula C36H48FN7O4S and a molecular weight of 693.89 g/mol. Its IUPAC name is 2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-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-[[1-(4-aminophenyl)sulfonylpiperidin-4-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	166150872
Molecular Formula	C36H48FN7O4S
Molecular Weight	693.89 g/mol
Exact Mass	693.35
IUPAC Name	2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-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(CC3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)CC2)C1)C(C)C
InChI	InChI=1S/C36H48FN7O4S/c1-25(2)44(26(3)4)35(45)31-19-28(37)5-10-32(31)48-33-20-39-24-40-34(33)42-22-36(23-42)13-17-41(18-14-36)21-27-11-15-43(16-12-27)49(46,47)30-8-6-29(38)7-9-30/h5-10,19-20,24-27H,11-18,21-23,38H2,1-4H3
InChIKey	HYKWHQBCKBGAHU-UHFFFAOYSA-N
XLogP	5.25
TPSA	125.20 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-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-[[1-(4-aminophenyl)sulfonylpiperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide (CID 166150872) is 2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-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-[[1-(4-aminophenyl)sulfonylpiperidin-4-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-[[1-(4-aminophenyl)sulfonylpiperidin-4-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(CC3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)CC2)C1)C(C)C.

What is the InChIKey of 2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-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 HYKWHQBCKBGAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FN7O4S/c1-25(2)44(26(3)4)35(45)31-19-28(37)5-10-32(31)48-33-20-39-24-40-34(33)42-22-36(23-42)13-17-41(18-14-36)21-27-11-15-43(16-12-27)49(46,47)30-8-6-29(38)7-9-30/h5-10,19-20,24-27H,11-18,21-23,38H2,1-4H3.

What are the key properties of 2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-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-[[1-(4-aminophenyl)sulfonylpiperidin-4-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 693.89 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[[1-(4-aminophenyl)sulfonylpiperidin-4-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 166150872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).