N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide

C30H28FN7O4S2 — CID 166857035

IUPACN-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCC[C@@H](c1cc2scc(C)n2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC)c(NS(C)(=O)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C30H28FN7O4S2/c1-5-22(20-13-24-37(16(2)14-43-24)30(39)25(20)17-7-6-8-19(31)11-17)38-29-26(28(32)33-15-34-29)27(35-38)18-9-10-23(42-3)21(12-18)36-44(4,40)41/h6-15,22,36H,5H2,1-4H3,(H2,32,33,34)/t22-/m0/s1
InChIKeyMLMYFVFROMSZMW-QFIPXVFZSA-N
MW633.73 g/mol
LogP5.24
Rot. Bonds8

About N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide

N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide (PubChem CID 166857035) has the molecular formula C30H28FN7O4S2 and a molecular weight of 633.73 g/mol. Its IUPAC name is N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide
PubChem CID166857035
Molecular FormulaC30H28FN7O4S2
Molecular Weight633.73 g/mol
Exact Mass633.16
IUPAC NameN-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide
SMILESCC[C@@H](c1cc2scc(C)n2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC)c(NS(C)(=O)=O)c2)c2c(N)ncnc21
InChIInChI=1S/C30H28FN7O4S2/c1-5-22(20-13-24-37(16(2)14-43-24)30(39)25(20)17-7-6-8-19(31)11-17)38-29-26(28(32)33-15-34-29)27(35-38)18-9-10-23(42-3)21(12-18)36-44(4,40)41/h6-15,22,36H,5H2,1-4H3,(H2,32,33,34)/t22-/m0/s1
InChIKeyMLMYFVFROMSZMW-QFIPXVFZSA-N
XLogP5.24
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide with MolForge

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Related Compounds

N-[5-[4-amino-1-[(1S)-1-[3-chloro-6-(3-fluorophenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)phenyl]methanesulfonamide
CID 168788187
N-[5-[4-amino-1-[(1S)-1-(3-methyl-5-oxo-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-7-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-(trideuteriomethoxy)-3-pyridinyl]methanesulfonamide
CID 168788170
7-[(1S)-1-[4-amino-3-(6-propan-2-yloxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857045
7-[(1S)-1-[4-amino-3-(2-propan-2-yloxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-chloro-6-(3-fluorophenyl)-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 168788197
7-[1-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 167431856
4-amino-1-[(1R)-1-[5-fluoro-3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]-3-[4-methoxy-3-[(sulfinoamino)methyl]phenyl]pyrazolo[3,4-d]pyrimidine
CID 135365140
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 74223036
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 90029858
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 72706820
2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-9-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 146421355
N-[3-[4-amino-1-[1-(7-fluoro-4-oxo-3-phenylquinolizin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-fluorophenyl]methanesulfonamide
CID 118627660
2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one;4-methylbenzenesulfonic acid
CID 89154269

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide (CID 166857035) is N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide is CC[C@@H](c1cc2scc(C)n2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(OC)c(NS(C)(=O)=O)c2)c2c(N)ncnc21.
What is the InChIKey of N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide?
The InChIKey is MLMYFVFROMSZMW-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H28FN7O4S2/c1-5-22(20-13-24-37(16(2)14-43-24)30(39)25(20)17-7-6-8-19(31)11-17)38-29-26(28(32)33-15-34-29)27(35-38)18-9-10-23(42-3)21(12-18)36-44(4,40)41/h6-15,22,36H,5H2,1-4H3,(H2,32,33,34)/t22-/m0/s1.
What are the key properties of N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide?
N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide has a molecular weight of 633.73 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-1-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyridin-7-yl]propyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]methanesulfonamide is sourced from PubChem (CID 166857035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).