aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate

C64H63BrF2N12O6 — CID 159132553

About aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate

aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate (PubChem CID 159132553) has the molecular formula C64H63BrF2N12O6 and a molecular weight of 1214.19 g/mol. Its IUPAC name is aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 159132553
• Molecular Formula: C64H63BrF2N12O6
• Molecular Weight: 1214.19 g/mol
• Exact Mass: 1212.41
• IUPAC Name: aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate
• SMILES: Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Nc3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.Nc1ccccc1
• InChI: InChI=1S/C32H31FN6O3.C26H25BrFN5O3.C6H7N/c1-32(2,3)42-31(41)35-19-26(40)37-29-25(36-23-8-6-5-7-9-23)18-24-27(20-14-16-34-17-15-20)28(39(4)30(24)38-29)21-10-12-22(33)13-11-21;1-26(2,3)36-25(35)30-14-20(34)31-23-19(27)13-18-21(15-9-11-29-12-10-15)22(33(4)24(18)32-23)16-5-7-17(28)8-6-16;7-6-4-2-1-3-5-6/h5-18,36H,19H2,1-4H3,(H,35,41)(H,37,38,40);5-13H,14H2,1-4H3,(H,30,35)(H,31,32,34);1-5H,7H2
• InChIKey: KHBUNQOICDPIMZ-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 234.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1214.19
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate (CID 159132553) is aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate is Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2cc(Nc3ccccc3)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.Nc1ccccc1.

What is the InChIKey of aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is KHBUNQOICDPIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3.C26H25BrFN5O3.C6H7N/c1-32(2,3)42-31(41)35-19-26(40)37-29-25(36-23-8-6-5-7-9-23)18-24-27(20-14-16-34-17-15-20)28(39(4)30(24)38-29)21-10-12-22(33)13-11-21;1-26(2,3)36-25(35)30-14-20(34)31-23-19(27)13-18-21(15-9-11-29-12-10-15)22(33(4)24(18)32-23)16-5-7-17(28)8-6-16;7-6-4-2-1-3-5-6/h5-18,36H,19H2,1-4H3,(H,35,41)(H,37,38,40);5-13H,14H2,1-4H3,(H,30,35)(H,31,32,34);1-5H,7H2.

What are the key properties of aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate?

aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 1214.19 g/mol, XLogP of 13.58, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;tert-butyl N-[2-[[5-anilino-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate;tert-butyl N-[2-[[5-bromo-2-(4-fluorophenyl)-1-methyl-3-pyridin-4-ylpyrrolo[2,3-b]pyridin-6-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 159132553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).