7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H20Cl2FN5S — CID 142967902

IUPAC7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(NSc3cc(Cl)cc(Cl)c3)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C23H20Cl2FN5S/c24-14-8-15(25)10-17(9-14)32-30-20-6-5-13(7-19(20)26)18-11-31(16-3-1-2-4-16)23-21(18)22(27)28-12-29-23/h5-12,16,30H,1-4H2,(H2,27,28,29)
InChIKeyYSBWGNMMPTUNJR-UHFFFAOYSA-N
MW488.42 g/mol
LogP7.36
Rot. Bonds5

About 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142967902) has the molecular formula C23H20Cl2FN5S and a molecular weight of 488.42 g/mol. Its IUPAC name is 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID142967902
Molecular FormulaC23H20Cl2FN5S
Molecular Weight488.42 g/mol
Exact Mass487.08
IUPAC Name7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(-c1ccc(NSc3cc(Cl)cc(Cl)c3)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C23H20Cl2FN5S/c24-14-8-15(25)10-17(9-14)32-30-20-6-5-13(7-19(20)26)18-11-31(16-3-1-2-4-16)23-21(18)22(27)28-12-29-23/h5-12,16,30H,1-4H2,(H2,27,28,29)
InChIKeyYSBWGNMMPTUNJR-UHFFFAOYSA-N
XLogP7.36
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.42
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 142967902) is 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(-c1ccc(NSc3cc(Cl)cc(Cl)c3)c(F)c1)cn2C1CCCC1.
What is the InChIKey of 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is YSBWGNMMPTUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2FN5S/c24-14-8-15(25)10-17(9-14)32-30-20-6-5-13(7-19(20)26)18-11-31(16-3-1-2-4-16)23-21(18)22(27)28-12-29-23/h5-12,16,30H,1-4H2,(H2,27,28,29).
What are the key properties of 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 488.42 g/mol, XLogP of 7.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-5-[4-[(3,5-dichlorophenyl)sulfanylamino]-3-fluorophenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142967902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).