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

C24H25N5O4S — CID 67219596

IUPACN-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C24H25N5O4S/c1-14(2)29-12-18(21-23(25)26-13-27-24(21)29)22(30)16-8-9-20(33-4)19(11-16)28-34(31,32)17-7-5-6-15(3)10-17/h5-14,28H,1-4H3,(H2,25,26,27)
InChIKeyZHLUPRZVDGYAOO-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.94
Rot. Bonds7

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

N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide (PubChem CID 67219596) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide
PubChem CID67219596
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC NameN-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide
SMILESCOc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NS(=O)(=O)c1cccc(C)c1
InChIInChI=1S/C24H25N5O4S/c1-14(2)29-12-18(21-23(25)26-13-27-24(21)29)22(30)16-8-9-20(33-4)19(11-16)28-34(31,32)17-7-5-6-15(3)10-17/h5-14,28H,1-4H3,(H2,25,26,27)
InChIKeyZHLUPRZVDGYAOO-UHFFFAOYSA-N
XLogP3.94
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.94
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-chloro-4-fluorobenzenesulfonamide
CID 67219992
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-(4-chlorophenyl)urea
CID 67219696
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)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-methoxy-5-methylphenyl)urea
CID 67219052
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-4-chlorobenzenesulfonamide
CID 67220044
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-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-(5-bromo-2-methoxyphenyl)-3-methylbenzenesulfonamide
CID 47310957
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide
CID 67219880

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-methylbenzenesulfonamide?
The IUPAC name of N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide (CID 67219596) is N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide is COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NS(=O)(=O)c1cccc(C)c1.
What is the InChIKey of N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide?
The InChIKey is ZHLUPRZVDGYAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-14(2)29-12-18(21-23(25)26-13-27-24(21)29)22(30)16-8-9-20(33-4)19(11-16)28-34(31,32)17-7-5-6-15(3)10-17/h5-14,28H,1-4H3,(H2,25,26,27).
What are the key properties of N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide?
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide has a molecular weight of 479.56 g/mol, XLogP of 3.94, 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-methylbenzenesulfonamide is sourced from PubChem (CID 67219596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).