tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate

C30H40F3N7O3 — CID 156688621

About tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate (PubChem CID 156688621) has the molecular formula C30H40F3N7O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 156688621
• Molecular Formula: C30H40F3N7O3
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.31
• IUPAC Name: tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate
• SMILES: C[C@H]1C[C@H](Nc2nc(N3CCC(C(C)(C)O)CC3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H40F3N7O3/c1-18-14-21(17-39(18)27(41)43-28(2,3)4)35-26-36-24(38-12-10-19(11-13-38)29(5,6)42)23-16-34-40(25(23)37-26)22-9-7-8-20(15-22)30(31,32)33/h7-9,15-16,18-19,21,42H,10-14,17H2,1-6H3,(H,35,36,37)/t18-,21-/m0/s1
• InChIKey: SGOBXNNVMAXNLK-RXVVDRJESA-N
• XLogP: 5.63
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate (CID 156688621) is tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate is C[C@H]1C[C@H](Nc2nc(N3CCC(C(C)(C)O)CC3)c3cnn(-c4cccc(C(F)(F)F)c4)c3n2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate?

The InChIKey is SGOBXNNVMAXNLK-RXVVDRJESA-N. The full InChI is InChI=1S/C30H40F3N7O3/c1-18-14-21(17-39(18)27(41)43-28(2,3)4)35-26-36-24(38-12-10-19(11-13-38)29(5,6)42)23-16-34-40(25(23)37-26)22-9-7-8-20(15-22)30(31,32)33/h7-9,15-16,18-19,21,42H,10-14,17H2,1-6H3,(H,35,36,37)/t18-,21-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 603.69 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-4-[[4-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 156688621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).