4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane

C87H107B2Br3Cl5IN14O8 — CID 158369511

About 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane

4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane (PubChem CID 158369511) has the molecular formula C87H107B2Br3Cl5IN14O8 and a molecular weight of 2042.41 g/mol. Its IUPAC name is 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane.

Molecular Properties

• Compound Name: 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane
• PubChem CID: 158369511
• Molecular Formula: C87H107B2Br3Cl5IN14O8
• Molecular Weight: 2042.41 g/mol
• Exact Mass: 2036.36
• IUPAC Name: 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane
• SMILES: BrB(Br)Br.CC(C)n1cc(I)c2c(Cl)ncnc21.CNC1CCCO1.CNc1ncnc2c1c(-c1cc(C)cc(O)c1)cn2C(C)C.COc1cc(C)cc(-c2cn(C(C)C)c3ncnc(Cl)c23)c1.COc1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1.COc1cccc(C)c1.Cc1cc(O)cc(-c2cn(C(C)C)c3ncnc(Cl)c23)c1.ClCCl
• InChI: InChI=1S/C17H18ClN3O.C17H20N4O.C16H16ClN3O.C14H21BO3.C9H9ClIN3.C8H10O.C5H11NO.CH2Cl2.BBr3/c1-10(2)21-8-14(15-16(18)19-9-20-17(15)21)12-5-11(3)6-13(7-12)22-4;1-10(2)21-8-14(12-5-11(3)6-13(22)7-12)15-16(18-4)19-9-20-17(15)21;1-9(2)20-7-13(11-4-10(3)5-12(21)6-11)14-15(17)18-8-19-16(14)20;1-10-7-11(9-12(8-10)16-6)15-17-13(2,3)14(4,5)18-15;1-5(2)14-3-6(11)7-8(10)12-4-13-9(7)14;1-7-4-3-5-8(6-7)9-2;1-6-5-3-2-4-7-5;2-1-3;2-1(3)4/h5-10H,1-4H3;5-10,22H,1-4H3,(H,18,19,20);4-9,21H,1-3H3;7-9H,1-6H3;3-5H,1-2H3;3-6H,1-2H3;5-6H,2-4H2,1H3;1H2
• InChIKey: GULCHFCPWQBFIQ-UHFFFAOYSA-N
• XLogP: 24.23
• TPSA: 242.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2042.41
LogP ≤ 5	24.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane?

The IUPAC name of 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane (CID 158369511) is 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane.

What is the SMILES notation for 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane?

The canonical SMILES for 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane is BrB(Br)Br.CC(C)n1cc(I)c2c(Cl)ncnc21.CNC1CCCO1.CNc1ncnc2c1c(-c1cc(C)cc(O)c1)cn2C(C)C.COc1cc(C)cc(-c2cn(C(C)C)c3ncnc(Cl)c23)c1.COc1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1.COc1cccc(C)c1.Cc1cc(O)cc(-c2cn(C(C)C)c3ncnc(Cl)c23)c1.ClCCl.

What is the InChIKey of 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane?

The InChIKey is GULCHFCPWQBFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O.C17H20N4O.C16H16ClN3O.C14H21BO3.C9H9ClIN3.C8H10O.C5H11NO.CH2Cl2.BBr3/c1-10(2)21-8-14(15-16(18)19-9-20-17(15)21)12-5-11(3)6-13(7-12)22-4;1-10(2)21-8-14(12-5-11(3)6-13(22)7-12)15-16(18-4)19-9-20-17(15)21;1-9(2)20-7-13(11-4-10(3)5-12(21)6-11)14-15(17)18-8-19-16(14)20;1-10-7-11(9-12(8-10)16-6)15-17-13(2,3)14(4,5)18-15;1-5(2)14-3-6(11)7-8(10)12-4-13-9(7)14;1-7-4-3-5-8(6-7)9-2;1-6-5-3-2-4-7-5;2-1-3;2-1(3)4/h5-10H,1-4H3;5-10,22H,1-4H3,(H,18,19,20);4-9,21H,1-3H3;7-9H,1-6H3;3-5H,1-2H3;3-6H,1-2H3;5-6H,2-4H2,1H3;1H2;.

What are the key properties of 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane?

4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane has a molecular weight of 2042.41 g/mol, XLogP of 24.23, 13 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-iodo-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;4-chloro-5-(3-methoxy-5-methylphenyl)-7-propan-2-ylpyrrolo[2,3-d]pyrimidine;3-(4-chloro-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-methylphenol;dichloromethane;1-methoxy-3-methylbenzene;2-(3-methoxy-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;3-methyl-5-[4-(methylamino)-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl]phenol;N-methyloxolan-2-amine;tribromoborane is sourced from PubChem (CID 158369511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).