1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea

C27H23ClN6S — CID 21148495

IUPAC1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea
SMILESCc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN(Cc4ccccc4)C(N)=S)ncnc32)cc1
InChIInChI=1S/C27H23ClN6S/c1-18-7-13-22(14-8-18)33-16-23(20-9-11-21(28)12-10-20)24-25(30-17-31-26(24)33)32-34(27(29)35)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H2,29,35)(H,30,31,32)
InChIKeyFHUBPUBEHVAXCF-UHFFFAOYSA-N
MW499.04 g/mol
LogP6.12
Rot. Bonds6

About 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea

1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea (PubChem CID 21148495) has the molecular formula C27H23ClN6S and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea
PubChem CID21148495
Molecular FormulaC27H23ClN6S
Molecular Weight499.04 g/mol
Exact Mass498.14
IUPAC Name1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea
SMILESCc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN(Cc4ccccc4)C(N)=S)ncnc32)cc1
InChIInChI=1S/C27H23ClN6S/c1-18-7-13-22(14-8-18)33-16-23(20-9-11-21(28)12-10-20)24-25(30-17-31-26(24)33)32-34(27(29)35)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H2,29,35)(H,30,31,32)
InChIKeyFHUBPUBEHVAXCF-UHFFFAOYSA-N
XLogP6.12
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.04
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea?
The IUPAC name of 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea (CID 21148495) is 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea.
What is the SMILES notation for 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea?
The canonical SMILES for 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea is Cc1ccc(-n2cc(-c3ccc(Cl)cc3)c3c(NN(Cc4ccccc4)C(N)=S)ncnc32)cc1.
What is the InChIKey of 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea?
The InChIKey is FHUBPUBEHVAXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6S/c1-18-7-13-22(14-8-18)33-16-23(20-9-11-21(28)12-10-20)24-25(30-17-31-26(24)33)32-34(27(29)35)15-19-5-3-2-4-6-19/h2-14,16-17H,15H2,1H3,(H2,29,35)(H,30,31,32).
What are the key properties of 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea?
1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea has a molecular weight of 499.04 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[5-(4-chlorophenyl)-7-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiourea is sourced from PubChem (CID 21148495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).