(2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)

C30H34F6N6O5 — CID 44528106

About (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44528106) has the molecular formula C30H34F6N6O5 and a molecular weight of 672.63 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 44528106
• Molecular Formula: C30H34F6N6O5
• Molecular Weight: 672.63 g/mol
• Exact Mass: 672.25
• IUPAC Name: (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCN2CCCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32N6O.2C2HF3O2/c1-20-18-24(31-26(28-20)27-14-17-32-15-8-9-16-32)30-23(19-21-10-4-2-5-11-21)25(33)29-22-12-6-3-7-13-22;2*3-2(4,5)1(6)7/h2-7,10-13,18,23H,8-9,14-17,19H2,1H3,(H,29,33)(H2,27,28,30,31);2*(H,6,7)/t23-;;/m0../s1
• InChIKey: NPFBENOEQVHJMW-IFUPQEAVSA-N
• XLogP: 5.22
• TPSA: 156.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid) (CID 44528106) is (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid) is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCN2CCCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NPFBENOEQVHJMW-IFUPQEAVSA-N. The full InChI is InChI=1S/C26H32N6O.2C2HF3O2/c1-20-18-24(31-26(28-20)27-14-17-32-15-8-9-16-32)30-23(19-21-10-4-2-5-11-21)25(33)29-22-12-6-3-7-13-22;2*3-2(4,5)1(6)7/h2-7,10-13,18,23H,8-9,14-17,19H2,1H3,(H,29,33)(H2,27,28,30,31);2*(H,6,7)/t23-;;/m0../s1.

What are the key properties of (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 672.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).