N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide

C27H24ClN5O3S2 — CID 67219628

IUPACN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C27H24ClN5O3S2/c1-15-20-12-17(28)9-10-22(20)37-27(15)38(35,36)32-18-6-4-5-16(11-18)24(34)21-13-33(19-7-2-3-8-19)26-23(21)25(29)30-14-31-26/h4-6,9-14,19,32H,2-3,7-8H2,1H3,(H2,29,30,31)
InChIKeyPZNCMNAUDXQKLB-UHFFFAOYSA-N
MW566.11 g/mol
LogP6.34
Rot. Bonds6

About N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 67219628) has the molecular formula C27H24ClN5O3S2 and a molecular weight of 566.11 g/mol. Its IUPAC name is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID67219628
Molecular FormulaC27H24ClN5O3S2
Molecular Weight566.11 g/mol
Exact Mass565.10
IUPAC NameN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C27H24ClN5O3S2/c1-15-20-12-17(28)9-10-22(20)37-27(15)38(35,36)32-18-6-4-5-16(11-18)24(34)21-13-33(19-7-2-3-8-19)26-23(21)25(29)30-14-31-26/h4-6,9-14,19,32H,2-3,7-8H2,1H3,(H2,29,30,31)
InChIKeyPZNCMNAUDXQKLB-UHFFFAOYSA-N
XLogP6.34
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.11
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 67219214
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-bromo-6-chloropyridine-3-sulfonamide
CID 87314396
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]prop-1-yne-1-sulfonamide
CID 159440915
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-4-ethenylbenzenesulfonamide
CID 67219149
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-1-(4-fluorophenyl)methanesulfonamide
CID 67218762
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-[(2,6-difluorophenyl)methylamino]phenyl]methanone
CID 67219686
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-2,4-difluorobenzamide
CID 67220331
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-(3-phenylphenyl)methanone
CID 67219744
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
methyl 3-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonylamino]benzoate
CID 56941887
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-[3-(4-methylcyclohexyl)phenyl]methanone
CID 174494554

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide (CID 67219628) is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2cccc(C(=O)c3cn(C4CCCC4)c4ncnc(N)c34)c2)sc2ccc(Cl)cc12.
What is the InChIKey of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is PZNCMNAUDXQKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3S2/c1-15-20-12-17(28)9-10-22(20)37-27(15)38(35,36)32-18-6-4-5-16(11-18)24(34)21-13-33(19-7-2-3-8-19)26-23(21)25(29)30-14-31-26/h4-6,9-14,19,32H,2-3,7-8H2,1H3,(H2,29,30,31).
What are the key properties of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide?
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 566.11 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 67219628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).