3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide

C23H22ClN5O4S — CID 69412791

IUPAC3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide
SMILESCOc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1-c1cccc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C23H22ClN5O4S/c1-12(2)29-10-16(19-22(25)27-11-28-23(19)29)21(30)13-7-8-17(33-3)15(9-13)14-5-4-6-18(20(14)24)34(26,31)32/h4-12H,1-3H3,(H2,25,27,28)(H2,26,31,32)
InChIKeyWEOJZMVIVYKCEO-UHFFFAOYSA-N
MW499.98 g/mol
LogP3.80
Rot. Bonds6

About 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide

3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide (PubChem CID 69412791) has the molecular formula C23H22ClN5O4S and a molecular weight of 499.98 g/mol. Its IUPAC name is 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide
PubChem CID69412791
Molecular FormulaC23H22ClN5O4S
Molecular Weight499.98 g/mol
Exact Mass499.11
IUPAC Name3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide
SMILESCOc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1-c1cccc(S(N)(=O)=O)c1Cl
InChIInChI=1S/C23H22ClN5O4S/c1-12(2)29-10-16(19-22(25)27-11-28-23(19)29)21(30)13-7-8-17(33-3)15(9-13)14-5-4-6-18(20(14)24)34(26,31)32/h4-12H,1-3H3,(H2,25,27,28)(H2,26,31,32)
InChIKeyWEOJZMVIVYKCEO-UHFFFAOYSA-N
XLogP3.80
TPSA143.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide
CID 67219596
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide
CID 67219992
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methoxyphenyl]-3-(2-chlorophenyl)urea
CID 10367813
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-cyanobenzenesulfonamide
CID 67220052
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-3-phenylurea
CID 67219823
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 67219893
N-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 67219214
1-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68904585
2-[2-(4-chloro-3,5-dimethoxyphenyl)phenyl]benzenesulfonamide
CID 23217422
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2,4-dichlorophenyl)urea
CID 10097373
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,5-dimethoxyphenyl)urea
CID 67219779

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide (CID 69412791) is 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide is COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1-c1cccc(S(N)(=O)=O)c1Cl.
What is the InChIKey of 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide?
The InChIKey is WEOJZMVIVYKCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4S/c1-12(2)29-10-16(19-22(25)27-11-28-23(19)29)21(30)13-7-8-17(33-3)15(9-13)14-5-4-6-18(20(14)24)34(26,31)32/h4-12H,1-3H3,(H2,25,27,28)(H2,26,31,32).
What are the key properties of 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide?
3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide has a molecular weight of 499.98 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 69412791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).