N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide

C23H22ClN5O3S — CID 67219880

IUPACN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide
SMILESCC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C23H22ClN5O3S/c1-14(2)29-11-17(19-22(25)26-13-27-23(19)29)21(30)16-9-6-10-18(20(16)24)28-33(31,32)12-15-7-4-3-5-8-15/h3-11,13-14,28H,12H2,1-2H3,(H2,25,26,27)
InChIKeyPPJCXRYPALFXHV-UHFFFAOYSA-N
MW483.98 g/mol
LogP4.42
Rot. Bonds7

About N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide

N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide (PubChem CID 67219880) has the molecular formula C23H22ClN5O3S and a molecular weight of 483.98 g/mol. Its IUPAC name is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide
PubChem CID67219880
Molecular FormulaC23H22ClN5O3S
Molecular Weight483.98 g/mol
Exact Mass483.11
IUPAC NameN-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide
SMILESCC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)c2Cl)c2c(N)ncnc21
InChIInChI=1S/C23H22ClN5O3S/c1-14(2)29-11-17(19-22(25)26-13-27-23(19)29)21(30)16-9-6-10-18(20(16)24)28-33(31,32)12-15-7-4-3-5-8-15/h3-11,13-14,28H,12H2,1-2H3,(H2,25,26,27)
InChIKeyPPJCXRYPALFXHV-UHFFFAOYSA-N
XLogP4.42
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.98
LogP ≤ 54.42
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
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-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-chloro-2-methylbenzenesulfonamide
CID 10413042
(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone
CID 141090867
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-2,4-dichlorobenzenesulfonamide
CID 67219741
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methoxyphenyl]-3-(2-chlorophenyl)urea
CID 10367813
3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 69412791
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
1-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methylphenyl]-3-(3,5-dichlorophenyl)urea
CID 67218955
N-[4-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidin-5-yl)-2-methoxyphenyl]-1-phenylmethanesulfonamide
CID 54222271

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]-1-phenylmethanesulfonamide?
The IUPAC name of N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide (CID 67219880) is N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide is CC(C)n1cc(C(=O)c2cccc(NS(=O)(=O)Cc3ccccc3)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]-1-phenylmethanesulfonamide?
The InChIKey is PPJCXRYPALFXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3S/c1-14(2)29-11-17(19-22(25)26-13-27-23(19)29)21(30)16-9-6-10-18(20(16)24)28-33(31,32)12-15-7-4-3-5-8-15/h3-11,13-14,28H,12H2,1-2H3,(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]-1-phenylmethanesulfonamide?
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide has a molecular weight of 483.98 g/mol, XLogP of 4.42, 7 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]-1-phenylmethanesulfonamide is sourced from PubChem (CID 67219880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).