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

C21H18BrClFN5OS2 — CID 58089279

IUPACN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3sc(Cl)cc3Br)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C21H18BrClFN5OS2/c22-14-8-17(23)31-21(14)32(30)28-16-6-5-11(7-15(16)24)13-9-29(12-3-1-2-4-12)20-18(13)19(25)26-10-27-20/h5-10,12,28H,1-4H2,(H2,25,26,27)
InChIKeyKRNBEDPBKXBUQS-UHFFFAOYSA-N
MW554.90 g/mol
LogP6.55
Rot. Bonds5

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

N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide (PubChem CID 58089279) has the molecular formula C21H18BrClFN5OS2 and a molecular weight of 554.90 g/mol. Its IUPAC name is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide
PubChem CID58089279
Molecular FormulaC21H18BrClFN5OS2
Molecular Weight554.90 g/mol
Exact Mass552.98
IUPAC NameN-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide
SMILESNc1ncnc2c1c(-c1ccc(NS(=O)c3sc(Cl)cc3Br)c(F)c1)cn2C1CCCC1
InChIInChI=1S/C21H18BrClFN5OS2/c22-14-8-17(23)31-21(14)32(30)28-16-6-5-11(7-15(16)24)13-9-29(12-3-1-2-4-12)20-18(13)19(25)26-10-27-20/h5-10,12,28H,1-4H2,(H2,25,26,27)
InChIKeyKRNBEDPBKXBUQS-UHFFFAOYSA-N
XLogP6.55
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.90
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-3-bromo-5-chlorothiophene-2-sulfinamide?
The IUPAC name of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide (CID 58089279) is N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide.
What is the SMILES notation for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide?
The canonical SMILES for N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide is Nc1ncnc2c1c(-c1ccc(NS(=O)c3sc(Cl)cc3Br)c(F)c1)cn2C1CCCC1.
What is the InChIKey of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide?
The InChIKey is KRNBEDPBKXBUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClFN5OS2/c22-14-8-17(23)31-21(14)32(30)28-16-6-5-11(7-15(16)24)13-9-29(12-3-1-2-4-12)20-18(13)19(25)26-10-27-20/h5-10,12,28H,1-4H2,(H2,25,26,27).
What are the key properties of N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide?
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-bromo-5-chlorothiophene-2-sulfinamide has a molecular weight of 554.90 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-bromo-5-chlorothiophene-2-sulfinamide is sourced from PubChem (CID 58089279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).