N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide

C29H32N6O4 — CID 69444206

About N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide

N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide (PubChem CID 69444206) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide
• PubChem CID: 69444206
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)nc(N2CCC(O)C(O)C2)n1
• InChI: InChI=1S/C29H32N6O4/c1-17-8-9-21(32-26(38)19-6-5-7-20(13-19)29(3,4)16-30)14-22(17)33-27(39)23-12-18(2)31-28(34-23)35-11-10-24(36)25(37)15-35/h5-9,12-14,24-25,36-37H,10-11,15H2,1-4H3,(H,32,38)(H,33,39)
• InChIKey: RXMMTNOWOXJKAK-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 151.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide?

The IUPAC name of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide (CID 69444206) is N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide.

What is the SMILES notation for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide?

The canonical SMILES for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2cc(NC(=O)c3cccc(C(C)(C)C#N)c3)ccc2C)nc(N2CCC(O)C(O)C2)n1.

What is the InChIKey of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide?

The InChIKey is RXMMTNOWOXJKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-17-8-9-21(32-26(38)19-6-5-7-20(13-19)29(3,4)16-30)14-22(17)33-27(39)23-12-18(2)31-28(34-23)35-11-10-24(36)25(37)15-35/h5-9,12-14,24-25,36-37H,10-11,15H2,1-4H3,(H,32,38)(H,33,39).

What are the key properties of N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide?

N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 3.33, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 69444206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).