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

C22H19Cl2N5O3S — CID 67220044

IUPACN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide
SMILESCC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C22H19Cl2N5O3S/c1-12(2)29-10-16(18-21(25)26-11-27-22(18)29)20(30)15-4-3-5-17(19(15)24)28-33(31,32)14-8-6-13(23)7-9-14/h3-12,28H,1-2H3,(H2,25,26,27)
InChIKeyCJLBOODTMOPVKU-UHFFFAOYSA-N
MW504.40 g/mol
LogP4.93
Rot. Bonds6

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

N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide (PubChem CID 67220044) has the molecular formula C22H19Cl2N5O3S and a molecular weight of 504.40 g/mol. Its IUPAC name is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide
PubChem CID67220044
Molecular FormulaC22H19Cl2N5O3S
Molecular Weight504.40 g/mol
Exact Mass503.06
IUPAC NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide
SMILESCC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C22H19Cl2N5O3S/c1-12(2)29-10-16(18-21(25)26-11-27-22(18)29)20(30)15-4-3-5-17(19(15)24)28-33(31,32)14-8-6-13(23)7-9-14/h3-12,28H,1-2H3,(H2,25,26,27)
InChIKeyCJLBOODTMOPVKU-UHFFFAOYSA-N
XLogP4.93
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.40
LogP ≤ 54.93
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)-2-chlorophenyl]-4-cyanobenzenesulfonamide
CID 67220052
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide
CID 67219880
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-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide
CID 67219992
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-2,4-dichlorobenzenesulfonamide
CID 67219741
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide
CID 67219596
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2,4-dichlorophenyl)urea
CID 10097373
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
CID 67219696
N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide
CID 68903886
3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 69412791

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide (CID 67220044) is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide is CC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2Cl)c2c(N)ncnc21.
What is the InChIKey of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide?
The InChIKey is CJLBOODTMOPVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O3S/c1-12(2)29-10-16(18-21(25)26-11-27-22(18)29)20(30)15-4-3-5-17(19(15)24)28-33(31,32)14-8-6-13(23)7-9-14/h3-12,28H,1-2H3,(H2,25,26,27).
What are the key properties of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide?
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide has a molecular weight of 504.40 g/mol, XLogP of 4.93, 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-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 67220044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).