N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide

C25H24ClN5O3S — CID 67219214

IUPACN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H24ClN5O3S/c1-15-20(26)10-5-11-21(15)35(33,34)30-17-7-4-6-16(12-17)23(32)19-13-31(18-8-2-3-9-18)25-22(19)24(27)28-14-29-25/h4-7,10-14,18,30H,2-3,8-9H2,1H3,(H2,27,28,29)
InChIKeyKDKQZWJXTSSPIH-UHFFFAOYSA-N
MW510.02 g/mol
LogP5.12
Rot. Bonds6

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

N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide (PubChem CID 67219214) has the molecular formula C25H24ClN5O3S and a molecular weight of 510.02 g/mol. Its IUPAC name is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
PubChem CID67219214
Molecular FormulaC25H24ClN5O3S
Molecular Weight510.02 g/mol
Exact Mass509.13
IUPAC NameN-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H24ClN5O3S/c1-15-20(26)10-5-11-21(15)35(33,34)30-17-7-4-6-16(12-17)23(32)19-13-31(18-8-2-3-9-18)25-22(19)24(27)28-14-29-25/h4-7,10-14,18,30H,2-3,8-9H2,1H3,(H2,27,28,29)
InChIKeyKDKQZWJXTSSPIH-UHFFFAOYSA-N
XLogP5.12
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.02
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 67219628
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
(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]-3,4-dichlorobenzenesulfonamide
CID 67219689
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-(4-methylcyclohexyl)phenyl]methanone
CID 174494554
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-ethoxyphenyl)urea
CID 67219588

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide (CID 67219214) is N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(C(=O)c2cn(C3CCCC3)c3ncnc(N)c23)c1.
What is the InChIKey of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide?
The InChIKey is KDKQZWJXTSSPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3S/c1-15-20(26)10-5-11-21(15)35(33,34)30-17-7-4-6-16(12-17)23(32)19-13-31(18-8-2-3-9-18)25-22(19)24(27)28-14-29-25/h4-7,10-14,18,30H,2-3,8-9H2,1H3,(H2,27,28,29).
What are the key properties of N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide?
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide has a molecular weight of 510.02 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 67219214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).