4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine

C49H64BBrClIN10O3 — CID 163476252

About 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine

4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine (PubChem CID 163476252) has the molecular formula C49H64BBrClIN10O3 and a molecular weight of 1094.19 g/mol. Its IUPAC name is 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

• Compound Name: 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine
• PubChem CID: 163476252
• Molecular Formula: C49H64BBrClIN10O3
• Molecular Weight: 1094.19 g/mol
• Exact Mass: 1092.32
• IUPAC Name: 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine
• SMILES: CC(C)C1CC(B2OC(C)(C)C(C)(C)O2)=CC=C1N.CC(C)c1cc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)ccc1N.CC(C)c1cc(Br)ccc1N.Clc1ncnc2[nH]c(I)cc12
• InChI: InChI=1S/C19H23N5O.C15H26BNO2.C9H12BrN.C6H3ClIN3/c1-12(2)14-9-13(3-4-16(14)20)17-10-15-18(23-17)21-11-22-19(15)24-5-7-25-8-6-24;1-10(2)12-9-11(7-8-13(12)17)16-18-14(3,4)15(5,6)19-16;1-6(2)8-5-7(10)3-4-9(8)11;7-5-3-1-4(8)11-6(3)10-2-9-5/h3-4,9-12H,5-8,20H2,1-2H3,(H,21,22,23);7-8,10,12H,9,17H2,1-6H3;3-6H,11H2,1-2H3;1-2H,(H,9,10,11)
• InChIKey: CAQXTQQBVCDETG-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 192.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.19
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine?

The IUPAC name of 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine (CID 163476252) is 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine.

What is the SMILES notation for 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine?

The canonical SMILES for 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine is CC(C)C1CC(B2OC(C)(C)C(C)(C)O2)=CC=C1N.CC(C)c1cc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)ccc1N.CC(C)c1cc(Br)ccc1N.Clc1ncnc2[nH]c(I)cc12.

What is the InChIKey of 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine?

The InChIKey is CAQXTQQBVCDETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.C15H26BNO2.C9H12BrN.C6H3ClIN3/c1-12(2)14-9-13(3-4-16(14)20)17-10-15-18(23-17)21-11-22-19(15)24-5-7-25-8-6-24;1-10(2)12-9-11(7-8-13(12)17)16-18-14(3,4)15(5,6)19-16;1-6(2)8-5-7(10)3-4-9(8)11;7-5-3-1-4(8)11-6(3)10-2-9-5/h3-4,9-12H,5-8,20H2,1-2H3,(H,21,22,23);7-8,10,12H,9,17H2,1-6H3;3-6H,11H2,1-2H3;1-2H,(H,9,10,11).

What are the key properties of 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine?

4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine has a molecular weight of 1094.19 g/mol, XLogP of 11.60, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 163476252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).