N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

C27H36N6O4S — CID 154609113

About N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide

N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 154609113) has the molecular formula C27H36N6O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

• Compound Name: N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• PubChem CID: 154609113
• Molecular Formula: C27H36N6O4S
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.25
• IUPAC Name: N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
• SMILES: Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC[C@H]3C[C@H]3C2)n1
• InChI: InChI=1S/C27H36N6O4S/c1-18-14-24(30-26(28-18)33-9-4-19-15-20(19)17-33)29-25(35)22-3-2-21(31-38(36,37)13-12-34)16-23(22)32-10-7-27(5-6-27)8-11-32/h2-3,14,16,19-20,31,34H,4-13,15,17H2,1H3,(H,28,29,30,35)/t19-,20-/m0/s1
• InChIKey: QWWDWQZYBTVWSC-PMACEKPBSA-N
• XLogP: 3.00
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The IUPAC name of N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide (CID 154609113) is N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide.

What is the SMILES notation for N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The canonical SMILES for N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC[C@H]3C[C@H]3C2)n1.

What is the InChIKey of N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

The InChIKey is QWWDWQZYBTVWSC-PMACEKPBSA-N. The full InChI is InChI=1S/C27H36N6O4S/c1-18-14-24(30-26(28-18)33-9-4-19-15-20(19)17-33)29-25(35)22-3-2-21(31-38(36,37)13-12-34)16-23(22)32-10-7-27(5-6-27)8-11-32/h2-3,14,16,19-20,31,34H,4-13,15,17H2,1H3,(H,28,29,30,35)/t19-,20-/m0/s1.

What are the key properties of N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide?

N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 540.69 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1R,6R)-3-azabicyclo[4.1.0]heptan-3-yl]-6-methylpyrimidin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 154609113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).