N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide

C29H30N6O3S — CID 25212544

About N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide (PubChem CID 25212544) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide
• PubChem CID: 25212544
• Molecular Formula: C29H30N6O3S
• Molecular Weight: 542.67 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide
• SMILES: N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(CSC5CCOC5=O)CC4)cc3)n2)cc1
• InChI: InChI=1S/C29H30N6O3S/c30-13-15-31-27(36)22-3-1-21(2-4-22)25-9-14-32-29(34-25)33-23-5-7-24(8-6-23)35-16-10-20(11-17-35)19-39-26-12-18-38-28(26)37/h1-9,14,20,26H,10-12,15-19H2,(H,31,36)(H,32,33,34)
• InChIKey: LUTYPRCBWVIUBN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide?

The IUPAC name of N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide (CID 25212544) is N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide.

What is the SMILES notation for N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide?

The canonical SMILES for N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(CSC5CCOC5=O)CC4)cc3)n2)cc1.

What is the InChIKey of N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide?

The InChIKey is LUTYPRCBWVIUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S/c30-13-15-31-27(36)22-3-1-21(2-4-22)25-9-14-32-29(34-25)33-23-5-7-24(8-6-23)35-16-10-20(11-17-35)19-39-26-12-18-38-28(26)37/h1-9,14,20,26H,10-12,15-19H2,(H,31,36)(H,32,33,34).

What are the key properties of N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide?

N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide has a molecular weight of 542.67 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-4-[2-[4-[4-[(2-oxooxolan-3-yl)sulfanylmethyl]piperidin-1-yl]anilino]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25212544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).