tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C62H64Cl2I3N15O4S — CID 162085388

About tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 162085388) has the molecular formula C62H64Cl2I3N15O4S and a molecular weight of 1566.98 g/mol. Its IUPAC name is tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 162085388
• Molecular Formula: C62H64Cl2I3N15O4S
• Molecular Weight: 1566.98 g/mol
• Exact Mass: 1565.15
• IUPAC Name: tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: COc1ccc(CNc2ncnc3c2c(-c2ccc(CNC(=O)OC(C)(C)C)s2)cn3C2CCC2)cc1.COc1ccc(CNc2ncnc3c2c(I)cn3C2CCC2)cc1.Clc1ncnc2[nH]cc(I)c12.Clc1ncnc2c1c(I)cn2C1CCC1
• InChI: InChI=1S/C28H33N5O3S.C18H19IN4O.C10H9ClIN3.C6H3ClIN3/c1-28(2,3)36-27(34)30-15-21-12-13-23(37-21)22-16-33(19-6-5-7-19)26-24(22)25(31-17-32-26)29-14-18-8-10-20(35-4)11-9-18;1-24-14-7-5-12(6-8-14)9-20-17-16-15(19)10-23(13-3-2-4-13)18(16)22-11-21-17;11-9-8-7(12)4-15(6-2-1-3-6)10(8)14-5-13-9;7-5-4-3(8)1-9-6(4)11-2-10-5/h8-13,16-17,19H,5-7,14-15H2,1-4H3,(H,30,34)(H,29,31,32);5-8,10-11,13H,2-4,9H2,1H3,(H,20,21,22);4-6H,1-3H2;1-2H,(H,9,10,11)
• InChIKey: ZCWVJBFYOWCSKI-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 214.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.98
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 162085388) is tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2ncnc3c2c(-c2ccc(CNC(=O)OC(C)(C)C)s2)cn3C2CCC2)cc1.COc1ccc(CNc2ncnc3c2c(I)cn3C2CCC2)cc1.Clc1ncnc2[nH]cc(I)c12.Clc1ncnc2c1c(I)cn2C1CCC1.

What is the InChIKey of tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ZCWVJBFYOWCSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3S.C18H19IN4O.C10H9ClIN3.C6H3ClIN3/c1-28(2,3)36-27(34)30-15-21-12-13-23(37-21)22-16-33(19-6-5-7-19)26-24(22)25(31-17-32-26)29-14-18-8-10-20(35-4)11-9-18;1-24-14-7-5-12(6-8-14)9-20-17-16-15(19)10-23(13-3-2-4-13)18(16)22-11-21-17;11-9-8-7(12)4-15(6-2-1-3-6)10(8)14-5-13-9;7-5-4-3(8)1-9-6(4)11-2-10-5/h8-13,16-17,19H,5-7,14-15H2,1-4H3,(H,30,34)(H,29,31,32);5-8,10-11,13H,2-4,9H2,1H3,(H,20,21,22);4-6H,1-3H2;1-2H,(H,9,10,11).

What are the key properties of tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 1566.98 g/mol, XLogP of 16.54, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[7-cyclobutyl-4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]methyl]carbamate;4-chloro-7-cyclobutyl-5-iodopyrrolo[2,3-d]pyrimidine;4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine;7-cyclobutyl-5-iodo-N-[(4-methoxyphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162085388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).