4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C48H62Cl2N8O7S2Si2 — CID 157346444

IUPAC4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOCOc1cc(-c2nc(SC(C)C)nc3c2c(C#N)cn3COCC[Si](C)(C)C)c(Cl)cc1OC.COc1cc(Cl)c(-c2nc(SC(C)C)nc3c2c(C#N)cn3COCC[Si](C)(C)C)cc1O
InChIInChI=1S/C25H33ClN4O4SSi.C23H29ClN4O3SSi/c1-16(2)35-25-28-23(18-10-21(34-15-31-3)20(32-4)11-19(18)26)22-17(12-27)13-30(24(22)29-25)14-33-8-9-36(5,6)7;1-14(2)32-23-26-21(16-9-18(29)19(30-3)10-17(16)24)20-15(11-25)12-28(22(20)27-23)13-31-7-8-33(4,5)6/h10-11,13,16H,8-9,14-15H2,1-7H3;9-10,12,14,29H,7-8,13H2,1-6H3
InChIKeyBHAJHVCRLFYCOP-UHFFFAOYSA-N
MW1054.28 g/mol
LogP12.58
Rot. Bonds21

About 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 157346444) has the molecular formula C48H62Cl2N8O7S2Si2 and a molecular weight of 1054.28 g/mol. Its IUPAC name is 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID157346444
Molecular FormulaC48H62Cl2N8O7S2Si2
Molecular Weight1054.28 g/mol
Exact Mass1052.31
IUPAC Name4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOCOc1cc(-c2nc(SC(C)C)nc3c2c(C#N)cn3COCC[Si](C)(C)C)c(Cl)cc1OC.COc1cc(Cl)c(-c2nc(SC(C)C)nc3c2c(C#N)cn3COCC[Si](C)(C)C)cc1O
InChIInChI=1S/C25H33ClN4O4SSi.C23H29ClN4O3SSi/c1-16(2)35-25-28-23(18-10-21(34-15-31-3)20(32-4)11-19(18)26)22-17(12-27)13-30(24(22)29-25)14-33-8-9-36(5,6)7;1-14(2)32-23-26-21(16-9-18(29)19(30-3)10-17(16)24)20-15(11-25)12-28(22(20)27-23)13-31-7-8-33(4,5)6/h10-11,13,16H,8-9,14-15H2,1-7H3;9-10,12,14,29H,7-8,13H2,1-6H3
InChIKeyBHAJHVCRLFYCOP-UHFFFAOYSA-N
XLogP12.58
TPSA184.61 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.28
LogP ≤ 512.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 157346444) is 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COCOc1cc(-c2nc(SC(C)C)nc3c2c(C#N)cn3COCC[Si](C)(C)C)c(Cl)cc1OC.COc1cc(Cl)c(-c2nc(SC(C)C)nc3c2c(C#N)cn3COCC[Si](C)(C)C)cc1O.
What is the InChIKey of 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is BHAJHVCRLFYCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4SSi.C23H29ClN4O3SSi/c1-16(2)35-25-28-23(18-10-21(34-15-31-3)20(32-4)11-19(18)26)22-17(12-27)13-30(24(22)29-25)14-33-8-9-36(5,6)7;1-14(2)32-23-26-21(16-9-18(29)19(30-3)10-17(16)24)20-15(11-25)12-28(22(20)27-23)13-31-7-8-33(4,5)6/h10-11,13,16H,8-9,14-15H2,1-7H3;9-10,12,14,29H,7-8,13H2,1-6H3.
What are the key properties of 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 1054.28 g/mol, XLogP of 12.58, 21 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-hydroxy-4-methoxyphenyl)-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile;4-[2-chloro-4-methoxy-5-(methoxymethoxy)phenyl]-2-propan-2-ylsulfanyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 157346444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).