N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide

C26H31N7O3S — CID 121405098

About N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121405098) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 121405098
• Molecular Formula: C26H31N7O3S
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.22
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCOCC2)CC1
• InChI: InChI=1S/C26H31N7O3S/c1-26(6-8-32(9-7-26)25(35)33-10-12-36-13-11-33)31-24-28-16-19(17-29-24)23(34)30-21-15-18(4-5-20(21)27)22-3-2-14-37-22/h2-5,14-17H,6-13,27H2,1H3,(H,30,34)(H,28,29,31)
• InChIKey: WCXFNQFYMOQAGE-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121405098) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCOCC2)CC1.

What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is WCXFNQFYMOQAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-26(6-8-32(9-7-26)25(35)33-10-12-36-13-11-33)31-24-28-16-19(17-29-24)23(34)30-21-15-18(4-5-20(21)27)22-3-2-14-37-22/h2-5,14-17H,6-13,27H2,1H3,(H,30,34)(H,28,29,31).

What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 521.65 g/mol, XLogP of 3.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(morpholine-4-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).