3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C33H37F3N8O3 — CID 147414265

About 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 147414265) has the molecular formula C33H37F3N8O3 and a molecular weight of 650.71 g/mol. Its IUPAC name is 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 147414265
• Molecular Formula: C33H37F3N8O3
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.29
• IUPAC Name: 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCC(N6CC(C)O[C@@H](C)C6)CC5)nc34)c2)cc1C(F)(F)F
• InChI: InChI=1S/C33H37F3N8O3/c1-19-5-6-22(31(45)40-23-7-8-28(46-4)25(14-23)33(34,35)36)13-26(19)41-30-29-27(38-18-39-30)15-37-32(42-29)43-11-9-24(10-12-43)44-16-20(2)47-21(3)17-44/h5-8,13-15,18,20-21,24H,9-12,16-17H2,1-4H3,(H,40,45)(H,38,39,41)/t20-,21?/m0/s1
• InChIKey: DRFCRUIAPYTWHE-BGERDNNASA-N
• XLogP: 5.83
• TPSA: 117.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 147414265) is 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4cnc(N5CCC(N6CC(C)O[C@@H](C)C6)CC5)nc34)c2)cc1C(F)(F)F.

What is the InChIKey of 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is DRFCRUIAPYTWHE-BGERDNNASA-N. The full InChI is InChI=1S/C33H37F3N8O3/c1-19-5-6-22(31(45)40-23-7-8-28(46-4)25(14-23)33(34,35)36)13-26(19)41-30-29-27(38-18-39-30)15-37-32(42-29)43-11-9-24(10-12-43)44-16-20(2)47-21(3)17-44/h5-8,13-15,18,20-21,24H,9-12,16-17H2,1-4H3,(H,40,45)(H,38,39,41)/t20-,21?/m0/s1.

What are the key properties of 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 650.71 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[(2S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]pyrimido[5,4-d]pyrimidin-4-yl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 147414265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).