N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H15N5S — CID 166464577

IUPACN-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ccc(Sc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIInChI=1S/C18H15N5S/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,19H2,(H2,20,21,22,23)
InChIKeyXCUMFHFQTMVQLW-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.43
Rot. Bonds4

About N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 166464577) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID166464577
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC NameN-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ccc(Sc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIInChI=1S/C18H15N5S/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,19H2,(H2,20,21,22,23)
InChIKeyXCUMFHFQTMVQLW-UHFFFAOYSA-N
XLogP4.43
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 166464577) is N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ccc(Sc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1.
What is the InChIKey of N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XCUMFHFQTMVQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5S/c19-12-1-5-14(6-2-12)24-15-7-3-13(4-8-15)23-18-16-9-10-20-17(16)21-11-22-18/h1-11H,19H2,(H2,20,21,22,23).
What are the key properties of N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 333.42 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminophenyl)sulfanylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 166464577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).