2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide

C23H31N5O4S — CID 149389645

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide (PubChem CID 149389645) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide
• PubChem CID: 149389645
• Molecular Formula: C23H31N5O4S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.21
• IUPAC Name: 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide
• SMILES: Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(NC[C@@H](C)O)n1
• InChI: InChI=1S/C23H31N5O4S/c1-15-12-20(27-22(25-15)24-14-16(2)29)26-21(30)18-5-4-17(33(3,31)32)13-19(18)28-10-8-23(6-7-23)9-11-28/h4-5,12-13,16,29H,6-11,14H2,1-3H3,(H2,24,25,26,27,30)/t16-/m1/s1
• InChIKey: YNGQOOIIBYMRFM-MRXNPFEDSA-N
• XLogP: 2.61
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide (CID 149389645) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide is Cc1cc(NC(=O)c2ccc(S(C)(=O)=O)cc2N2CCC3(CC2)CC3)nc(NC[C@@H](C)O)n1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide?

The InChIKey is YNGQOOIIBYMRFM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-15-12-20(27-22(25-15)24-14-16(2)29)26-21(30)18-5-4-17(33(3,31)32)13-19(18)28-10-8-23(6-7-23)9-11-28/h4-5,12-13,16,29H,6-11,14H2,1-3H3,(H2,24,25,26,27,30)/t16-/m1/s1.

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide has a molecular weight of 473.60 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[2-[[(2R)-2-hydroxypropyl]amino]-6-methylpyrimidin-4-yl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 149389645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).