7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine

C24H25N3OS — CID 4080784

IUPAC7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(SCC(C)C)ncnc32)cc1
InChIInChI=1S/C24H25N3OS/c1-4-28-20-12-10-19(11-13-20)27-14-21(18-8-6-5-7-9-18)22-23(27)25-16-26-24(22)29-15-17(2)3/h5-14,16-17H,4,15H2,1-3H3
InChIKeyWRCGKLITMYTTGD-UHFFFAOYSA-N
MW403.55 g/mol
LogP6.23
Rot. Bonds7

About 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine

7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine (PubChem CID 4080784) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine
PubChem CID4080784
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine
SMILESCCOc1ccc(-n2cc(-c3ccccc3)c3c(SCC(C)C)ncnc32)cc1
InChIInChI=1S/C24H25N3OS/c1-4-28-20-12-10-19(11-13-20)27-14-21(18-8-6-5-7-9-18)22-23(27)25-16-26-24(22)29-15-17(2)3/h5-14,16-17H,4,15H2,1-3H3
InChIKeyWRCGKLITMYTTGD-UHFFFAOYSA-N
XLogP6.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine (CID 4080784) is 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine is CCOc1ccc(-n2cc(-c3ccccc3)c3c(SCC(C)C)ncnc32)cc1.
What is the InChIKey of 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
The InChIKey is WRCGKLITMYTTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-4-28-20-12-10-19(11-13-20)27-14-21(18-8-6-5-7-9-18)22-23(27)25-16-26-24(22)29-15-17(2)3/h5-14,16-17H,4,15H2,1-3H3.
What are the key properties of 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine?
7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine has a molecular weight of 403.55 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-ethoxyphenyl)-4-(2-methylpropylsulfanyl)-5-phenylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 4080784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).