(2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

C28H29F3N6O3S — CID 44527770

About (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527770) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44527770
• Molecular Formula: C28H29F3N6O3S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.20
• IUPAC Name: (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccn2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H28N6OS.C2HF3O2/c1-19-16-24(32-26(30-19)28-14-12-21-10-5-6-13-27-21)31-23(17-20-8-3-2-4-9-20)25(33)29-18-22-11-7-15-34-22;3-2(4,5)1(6)7/h2-11,13,15-16,23H,12,14,17-18H2,1H3,(H,29,33)(H2,28,30,31,32);(H,6,7)/t23-;/m0./s1
• InChIKey: QHCVYKIERZIFOQ-BQAIUKQQSA-N
• XLogP: 4.87
• TPSA: 129.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527770) is (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccn2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is QHCVYKIERZIFOQ-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H28N6OS.C2HF3O2/c1-19-16-24(32-26(30-19)28-14-12-21-10-5-6-13-27-21)31-23(17-20-8-3-2-4-9-20)25(33)29-18-22-11-7-15-34-22;3-2(4,5)1(6)7/h2-11,13,15-16,23H,12,14,17-18H2,1H3,(H,29,33)(H2,28,30,31,32);(H,6,7)/t23-;/m0./s1.

What are the key properties of (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.64 g/mol, XLogP of 4.87, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-methyl-2-(2-pyridin-2-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).