(4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline

C42H48BClI2N14O5 — CID 157088354

About (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline

(4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline (PubChem CID 157088354) has the molecular formula C42H48BClI2N14O5 and a molecular weight of 1129.01 g/mol. Its IUPAC name is (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline.

Molecular Properties

• Compound Name: (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
• PubChem CID: 157088354
• Molecular Formula: C42H48BClI2N14O5
• Molecular Weight: 1129.01 g/mol
• Exact Mass: 1128.18
• IUPAC Name: (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
• SMILES: C1COCCN1.Clc1ncnc2[nH]c(I)cc12.Ic1cc2c(N3CCOCC3)ncnc2[nH]1.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.Nc1ccc(B(O)O)cc1
• InChI: InChI=1S/C16H17N5O.C10H11IN4O.C6H8BNO2.C6H3ClIN3.C4H9NO/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;11-8-5-7-9(14-8)12-6-13-10(7)15-1-3-16-4-2-15;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-4(8)11-6(3)10-2-9-5;1-3-6-4-2-5-1/h1-4,9-10H,5-8,17H2,(H,18,19,20);5-6H,1-4H2,(H,12,13,14);1-4,9-10H,8H2;1-2H,(H,9,10,11);5H,1-4H2
• InChIKey: AEIXHNCEIJVCDW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 263.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.01
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?

The IUPAC name of (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline (CID 157088354) is (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline.

What is the SMILES notation for (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?

The canonical SMILES for (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline is C1COCCN1.Clc1ncnc2[nH]c(I)cc12.Ic1cc2c(N3CCOCC3)ncnc2[nH]1.Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.Nc1ccc(B(O)O)cc1.

What is the InChIKey of (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?

The InChIKey is AEIXHNCEIJVCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.C10H11IN4O.C6H8BNO2.C6H3ClIN3.C4H9NO/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;11-8-5-7-9(14-8)12-6-13-10(7)15-1-3-16-4-2-15;8-6-3-1-5(2-4-6)7(9)10;7-5-3-1-4(8)11-6(3)10-2-9-5;1-3-6-4-2-5-1/h1-4,9-10H,5-8,17H2,(H,18,19,20);5-6H,1-4H2,(H,12,13,14);1-4,9-10H,8H2;1-2H,(H,9,10,11);5H,1-4H2.

What are the key properties of (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline?

(4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline has a molecular weight of 1129.01 g/mol, XLogP of 4.21, 4 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline is sourced from PubChem (CID 157088354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).