tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate

C29H31F3N8O3 — CID 90311673

About tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate

tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate (PubChem CID 90311673) has the molecular formula C29H31F3N8O3 and a molecular weight of 596.61 g/mol. Its IUPAC name is tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate
• PubChem CID: 90311673
• Molecular Formula: C29H31F3N8O3
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.25
• IUPAC Name: tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate
• SMILES: CC1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H31F3N8O3/c1-16-5-10-20(14-39(16)27(42)43-28(2,3)4)40-25-22(24(33)35-15-36-25)23(38-40)17-6-8-18(9-7-17)26(41)37-21-13-19(11-12-34-21)29(30,31)32/h6-9,11-13,15-16,20H,5,10,14H2,1-4H3,(H2,33,35,36)(H,34,37,41)
• InChIKey: UCILCYYTFKQDNP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate (CID 90311673) is tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate is CC1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate?

The InChIKey is UCILCYYTFKQDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O3/c1-16-5-10-20(14-39(16)27(42)43-28(2,3)4)40-25-22(24(33)35-15-36-25)23(38-40)17-6-8-18(9-7-17)26(41)37-21-13-19(11-12-34-21)29(30,31)32/h6-9,11-13,15-16,20H,5,10,14H2,1-4H3,(H2,33,35,36)(H,34,37,41).

What are the key properties of tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate?

tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate has a molecular weight of 596.61 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 90311673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).