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

C29H33N7O — CID 147789775

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

3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide (PubChem CID 147789775) has the molecular formula C29H33N7O and a molecular weight of 495.63 g/mol. Its IUPAC name is 3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
• PubChem CID: 147789775
• Molecular Formula: C29H33N7O
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.27
• IUPAC Name: 3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide
• SMILES: N#Cc1cnc(N2CCC[C@H](CC3CCCC[C@H]3Nc3cc(-c4cccc(C(N)=O)c4)ccn3)C2)nc1
• InChI: InChI=1S/C29H33N7O/c30-16-21-17-33-29(34-18-21)36-12-4-5-20(19-36)13-24-6-1-2-9-26(24)35-27-15-23(10-11-32-27)22-7-3-8-25(14-22)28(31)37/h3,7-8,10-11,14-15,17-18,20,24,26H,1-2,4-6,9,12-13,19H2,(H2,31,37)(H,32,35)/t20-,24?,26-/m1/s1
• InChIKey: HJKBWXBZRVTEFJ-UICRHRNSSA-N
• XLogP: 4.79
• TPSA: 120.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide (CID 147789775) is 3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide.

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

The canonical SMILES for 3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide is N#Cc1cnc(N2CCC[C@H](CC3CCCC[C@H]3Nc3cc(-c4cccc(C(N)=O)c4)ccn3)C2)nc1.

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

The InChIKey is HJKBWXBZRVTEFJ-UICRHRNSSA-N. The full InChI is InChI=1S/C29H33N7O/c30-16-21-17-33-29(34-18-21)36-12-4-5-20(19-36)13-24-6-1-2-9-26(24)35-27-15-23(10-11-32-27)22-7-3-8-25(14-22)28(31)37/h3,7-8,10-11,14-15,17-18,20,24,26H,1-2,4-6,9,12-13,19H2,(H2,31,37)(H,32,35)/t20-,24?,26-/m1/s1.

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

3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide has a molecular weight of 495.63 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1R,2S)-2-[[(3R)-1-(5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl]cyclohexyl]amino]-4-pyridinyl]benzamide is sourced from PubChem (CID 147789775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).