tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

C28H31ClN8O3 — CID 123723566

About tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate

tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (PubChem CID 123723566) has the molecular formula C28H31ClN8O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• PubChem CID: 123723566
• Molecular Formula: C28H31ClN8O3
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.22
• IUPAC Name: tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate
• SMILES: CN(C)CC=CC(=O)N(C)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(NC(=O)OC(C)(C)C)ncnc32)nc1
• InChI: InChI=1S/C28H31ClN8O3/c1-28(2,3)40-27(39)33-25-23-24(18-9-11-19(29)12-10-18)34-37(26(23)32-17-31-25)21-14-13-20(16-30-21)36(6)22(38)8-7-15-35(4)5/h7-14,16-17H,15H2,1-6H3,(H,31,32,33,39)
• InChIKey: UMFUSOTVJZCEKJ-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate (CID 123723566) is tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is CN(C)CC=CC(=O)N(C)c1ccc(-n2nc(-c3ccc(Cl)cc3)c3c(NC(=O)OC(C)(C)C)ncnc32)nc1.

What is the InChIKey of tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

The InChIKey is UMFUSOTVJZCEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O3/c1-28(2,3)40-27(39)33-25-23-24(18-9-11-19(29)12-10-18)34-37(26(23)32-17-31-25)21-14-13-20(16-30-21)36(6)22(38)8-7-15-35(4)5/h7-14,16-17H,15H2,1-6H3,(H,31,32,33,39).

What are the key properties of tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate?

tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate has a molecular weight of 563.06 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-chlorophenyl)-1-[5-[4-(dimethylamino)but-2-enoyl-methylamino]-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 123723566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).