N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide

C27H33N7O3S — CID 121405109

About N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121405109) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 121405109
• Molecular Formula: C27H33N7O3S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.24
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1
• InChI: InChI=1S/C27H33N7O3S/c1-27(8-12-34(13-9-27)26(37)33-10-6-20(35)7-11-33)32-25-29-16-19(17-30-25)24(36)31-22-15-18(4-5-21(22)28)23-3-2-14-38-23/h2-5,14-17,20,35H,6-13,28H2,1H3,(H,31,36)(H,29,30,32)
• InChIKey: WVORJWBFXQEYBH-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
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-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121405109) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(O)CC2)CC1.

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

The InChIKey is WVORJWBFXQEYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-27(8-12-34(13-9-27)26(37)33-10-6-20(35)7-11-33)32-25-29-16-19(17-30-25)24(36)31-22-15-18(4-5-21(22)28)23-3-2-14-38-23/h2-5,14-17,20,35H,6-13,28H2,1H3,(H,31,36)(H,29,30,32).

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

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 535.67 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 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-[[1-(4-hydroxypiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).