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

C21H19FN6O3S — CID 68903886

IUPACN-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide
SMILESCC(C)n1cc(C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccn2)c2c(N)ncnc21
InChIInChI=1S/C21H19FN6O3S/c1-12(2)28-10-14(18-20(23)25-11-26-21(18)28)19(29)16-9-13(7-8-24-16)27-32(30,31)17-6-4-3-5-15(17)22/h3-12H,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeySKZGVQFSTUCUTN-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.16
Rot. Bonds6

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

N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide (PubChem CID 68903886) has the molecular formula C21H19FN6O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide
PubChem CID68903886
Molecular FormulaC21H19FN6O3S
Molecular Weight454.49 g/mol
Exact Mass454.12
IUPAC NameN-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide
SMILESCC(C)n1cc(C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccn2)c2c(N)ncnc21
InChIInChI=1S/C21H19FN6O3S/c1-12(2)28-10-14(18-20(23)25-11-26-21(18)28)19(29)16-9-13(7-8-24-16)27-32(30,31)17-6-4-3-5-15(17)22/h3-12H,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeySKZGVQFSTUCUTN-UHFFFAOYSA-N
XLogP3.16
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68904585
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)phenyl]-3,4-dichlorobenzenesulfonamide
CID 67219689
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]-4-chlorobenzenesulfonamide
CID 67220044
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-chloro-4-fluorobenzenesulfonamide
CID 67219992
1-[4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-pyridinyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 68977875
N-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-chlorophenyl]-1-phenylmethanesulfonamide
CID 67219880
N-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-3-methylbenzenesulfonamide
CID 67219596
3-[5-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-2-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 69412791
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-methylphenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 10322013

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide (CID 68903886) is N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide is CC(C)n1cc(C(=O)c2cc(NS(=O)(=O)c3ccccc3F)ccn2)c2c(N)ncnc21.
What is the InChIKey of N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide?
The InChIKey is SKZGVQFSTUCUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3S/c1-12(2)28-10-14(18-20(23)25-11-26-21(18)28)19(29)16-9-13(7-8-24-16)27-32(30,31)17-6-4-3-5-15(17)22/h3-12H,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide?
N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide has a molecular weight of 454.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-4-pyridinyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 68903886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).