N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide

C32H38N8O2 — CID 158885496

About N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide

N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide (PubChem CID 158885496) has the molecular formula C32H38N8O2 and a molecular weight of 566.71 g/mol. Its IUPAC name is N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
• PubChem CID: 158885496
• Molecular Formula: C32H38N8O2
• Molecular Weight: 566.71 g/mol
• Exact Mass: 566.31
• IUPAC Name: N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
• SMILES: CNC(=O)c1cccc(-c2ccnc(N[C@@H]3CCCCC3C[C@H]3CCCN(c4cnc(-c5noc(C)n5)nc4)C3)c2)c1
• InChI: InChI=1S/C32H38N8O2/c1-21-37-31(39-42-21)30-35-18-27(19-36-30)40-14-6-7-22(20-40)15-25-8-3-4-11-28(25)38-29-17-24(12-13-34-29)23-9-5-10-26(16-23)32(41)33-2/h5,9-10,12-13,16-19,22,25,28H,3-4,6-8,11,14-15,20H2,1-2H3,(H,33,41)(H,34,38)/t22-,25?,28-/m1/s1
• InChIKey: JDOQEQJHEUVRLP-RVFKSZKCSA-N
• XLogP: 5.53
• TPSA: 121.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?

The IUPAC name of N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide (CID 158885496) is N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide.

What is the SMILES notation for N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?

The canonical SMILES for N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide is CNC(=O)c1cccc(-c2ccnc(N[C@@H]3CCCCC3C[C@H]3CCCN(c4cnc(-c5noc(C)n5)nc4)C3)c2)c1.

What is the InChIKey of N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?

The InChIKey is JDOQEQJHEUVRLP-RVFKSZKCSA-N. The full InChI is InChI=1S/C32H38N8O2/c1-21-37-31(39-42-21)30-35-18-27(19-36-30)40-14-6-7-22(20-40)15-25-8-3-4-11-28(25)38-29-17-24(12-13-34-29)23-9-5-10-26(16-23)32(41)33-2/h5,9-10,12-13,16-19,22,25,28H,3-4,6-8,11,14-15,20H2,1-2H3,(H,33,41)(H,34,38)/t22-,25?,28-/m1/s1.

What are the key properties of N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide?

N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide has a molecular weight of 566.71 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-3-[2-[[(1R,2S)-2-[[(3R)-1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrimidin-5-yl]piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 158885496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).