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

C27H31F2N7O2S — CID 121405175

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

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121405175) has the molecular formula C27H31F2N7O2S and a molecular weight of 555.66 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 121405175
• Molecular Formula: C27H31F2N7O2S
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide
• SMILES: CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCC(F)(F)CC2)CC1
• InChI: InChI=1S/C27H31F2N7O2S/c1-26(6-10-35(11-7-26)25(38)36-12-8-27(28,29)9-13-36)34-24-31-16-19(17-32-24)23(37)33-21-15-18(4-5-20(21)30)22-3-2-14-39-22/h2-5,14-17H,6-13,30H2,1H3,(H,33,37)(H,31,32,34)
• InChIKey: SEJGBORHWFBJMN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121405175) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-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-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide?

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

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

The InChIKey is SEJGBORHWFBJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N7O2S/c1-26(6-10-35(11-7-26)25(38)36-12-8-27(28,29)9-13-36)34-24-31-16-19(17-32-24)23(37)33-21-15-18(4-5-20(21)30)22-3-2-14-39-22/h2-5,14-17H,6-13,30H2,1H3,(H,33,37)(H,31,32,34).

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

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 555.66 g/mol, XLogP of 5.16, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[1-(4,4-difluoropiperidine-1-carbonyl)-4-methylpiperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).