N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide

C23H20BrF2N5OS — CID 58089251

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(Br)cc3F)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C23H20BrF2N5OS/c24-14-6-8-20(18(26)10-14)33(32)30-19-7-5-13(9-17(19)25)16-11-31(15-3-1-2-4-15)23-21(16)22(27)28-12-29-23/h5-12,15,30H,1-4H2,(H2,27,28,29)
InChIKeyIBTQKRBCXVSFIZ-UHFFFAOYSA-N
MW532.41 g/mol
LogP5.97
Rot. Bonds5

About N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide (PubChem CID 58089251) has the molecular formula C23H20BrF2N5OS and a molecular weight of 532.41 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide
PubChem CID58089251
Molecular FormulaC23H20BrF2N5OS
Molecular Weight532.41 g/mol
Exact Mass531.05
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(Br)cc3F)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C23H20BrF2N5OS/c24-14-6-8-20(18(26)10-14)33(32)30-19-7-5-13(9-17(19)25)16-11-31(15-3-1-2-4-15)23-21(16)22(27)28-12-29-23/h5-12,15,30H,1-4H2,(H2,27,28,29)
InChIKeyIBTQKRBCXVSFIZ-UHFFFAOYSA-N
XLogP5.97
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide (CID 58089251) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide is Nc1ncnc2c1c(-c1ccc(NS(=O)c3ccc(Br)cc3F)c(F)c1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide?
The InChIKey is IBTQKRBCXVSFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrF2N5OS/c24-14-6-8-20(18(26)10-14)33(32)30-19-7-5-13(9-17(19)25)16-11-31(15-3-1-2-4-15)23-21(16)22(27)28-12-29-23/h5-12,15,30H,1-4H2,(H2,27,28,29).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide has a molecular weight of 532.41 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-4-bromo-2-fluorobenzenesulfinamide is sourced from PubChem (CID 58089251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).