tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate

C32H34F3N9O4 — CID 123997040

About tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate

tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate (PubChem CID 123997040) has the molecular formula C32H34F3N9O4 and a molecular weight of 665.68 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
• PubChem CID: 123997040
• Molecular Formula: C32H34F3N9O4
• Molecular Weight: 665.68 g/mol
• Exact Mass: 665.27
• IUPAC Name: tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate
• SMILES: CN(CC=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H34F3N9O4/c1-31(2,3)48-30(47)42(4)14-5-6-24(45)43-15-12-22(17-43)44-28-25(27(36)38-18-39-28)26(41-44)19-7-9-20(10-8-19)29(46)40-23-16-21(11-13-37-23)32(33,34)35/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46)
• InChIKey: ADWDMXGTJCGXPB-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 161.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate (CID 123997040) is tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate is CN(CC=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?

The InChIKey is ADWDMXGTJCGXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N9O4/c1-31(2,3)48-30(47)42(4)14-5-6-24(45)43-15-12-22(17-43)44-28-25(27(36)38-18-39-28)26(41-44)19-7-9-20(10-8-19)29(46)40-23-16-21(11-13-37-23)32(33,34)35/h5-11,13,16,18,22H,12,14-15,17H2,1-4H3,(H2,36,38,39)(H,37,40,46).

What are the key properties of tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate?

tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate has a molecular weight of 665.68 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate is sourced from PubChem (CID 123997040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).