(2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)

C31H36F6N6O6 — CID 44527976

About (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 44527976) has the molecular formula C31H36F6N6O6 and a molecular weight of 702.65 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 44527976
• Molecular Formula: C31H36F6N6O6
• Molecular Weight: 702.65 g/mol
• Exact Mass: 702.26
• IUPAC Name: (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2nc(NCCN3CCCC3)ncc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H34N6O2.2C2HF3O2/c1-20-19-29-27(28-14-17-33-15-6-7-16-33)32-25(20)31-24(18-21-8-4-3-5-9-21)26(34)30-22-10-12-23(35-2)13-11-22;2*3-2(4,5)1(6)7/h3-5,8-13,19,24H,6-7,14-18H2,1-2H3,(H,30,34)(H2,28,29,31,32);2*(H,6,7)/t24-;;/m0../s1
• InChIKey: JOODETPSPZCRIW-ASMAMLKCSA-N
• XLogP: 5.23
• TPSA: 166.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid) (CID 44527976) is (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid) is COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2nc(NCCN3CCCC3)ncc2C)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JOODETPSPZCRIW-ASMAMLKCSA-N. The full InChI is InChI=1S/C27H34N6O2.2C2HF3O2/c1-20-19-29-27(28-14-17-33-15-6-7-16-33)32-25(20)31-24(18-21-8-4-3-5-9-21)26(34)30-22-10-12-23(35-2)13-11-22;2*3-2(4,5)1(6)7/h3-5,8-13,19,24H,6-7,14-18H2,1-2H3,(H,30,34)(H2,28,29,31,32);2*(H,6,7)/t24-;;/m0../s1.

What are the key properties of (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 702.65 g/mol, XLogP of 5.23, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-methoxyphenyl)-2-[[5-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44527976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).