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

C23H21ClFN5O4S — CID 67219992

IUPACN-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCOc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN5O4S/c1-12(2)30-10-15(20-22(26)27-11-28-23(20)30)21(31)13-4-7-19(34-3)18(8-13)29-35(32,33)14-5-6-17(25)16(24)9-14/h4-12,29H,1-3H3,(H2,26,27,28)
InChIKeyWRTSTEFJWZDEPI-UHFFFAOYSA-N
MW517.97 g/mol
LogP4.43
Rot. Bonds7

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

N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 67219992) has the molecular formula C23H21ClFN5O4S and a molecular weight of 517.97 g/mol. Its IUPAC name is N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID67219992
Molecular FormulaC23H21ClFN5O4S
Molecular Weight517.97 g/mol
Exact Mass517.10
IUPAC NameN-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESCOc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClFN5O4S/c1-12(2)30-10-15(20-22(26)27-11-28-23(20)30)21(31)13-4-7-19(34-3)18(8-13)29-35(32,33)14-5-6-17(25)16(24)9-14/h4-12,29H,1-3H3,(H2,26,27,28)
InChIKeyWRTSTEFJWZDEPI-UHFFFAOYSA-N
XLogP4.43
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.43
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
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
CID 67219696
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-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide
CID 67220044
3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 69412791
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)-4-methoxyphenyl]-3-(2-chlorophenyl)urea
CID 10367813
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
3-[(3-chloro-4-fluorophenyl)sulfonylamino]-N,N-diethyl-4-methoxybenzenesulfonamide
CID 3763909
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 8603632
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290
N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide
CID 68903886

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide (CID 67219992) is N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide is COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NS(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is WRTSTEFJWZDEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5O4S/c1-12(2)30-10-15(20-22(26)27-11-28-23(20)30)21(31)13-4-7-19(34-3)18(8-13)29-35(32,33)14-5-6-17(25)16(24)9-14/h4-12,29H,1-3H3,(H2,26,27,28).
What are the key properties of N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 517.97 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 67219992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).