3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid

C28H30FN7O4S — CID 129242925

IUPAC3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CC5CCCCO5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C28H30FN7O4S/c1-27(2,26(38)39)11-15-13-41-25(31-15)28(3)19-21(30)32-23(33-22(19)34-24(28)37)20-17-8-7-14(29)10-18(17)36(35-20)12-16-6-4-5-9-40-16/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3,(H,38,39)(H3,30,32,33,34,37)/t16?,28-/m0/s1
InChIKeyFWDUPEDKPATAAX-HJLWYHJMSA-N
MW579.66 g/mol
LogP4.15
Rot. Bonds7

About 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid

3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 129242925) has the molecular formula C28H30FN7O4S and a molecular weight of 579.66 g/mol. Its IUPAC name is 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID129242925
Molecular FormulaC28H30FN7O4S
Molecular Weight579.66 g/mol
Exact Mass579.21
IUPAC Name3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CC5CCCCO5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O
InChIInChI=1S/C28H30FN7O4S/c1-27(2,26(38)39)11-15-13-41-25(31-15)28(3)19-21(30)32-23(33-22(19)34-24(28)37)20-17-8-7-14(29)10-18(17)36(35-20)12-16-6-4-5-9-40-16/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3,(H,38,39)(H3,30,32,33,34,37)/t16?,28-/m0/s1
InChIKeyFWDUPEDKPATAAX-HJLWYHJMSA-N
XLogP4.15
TPSA158.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.66
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid (CID 129242925) is 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1csc([C@]2(C)C(=O)Nc3nc(-c4nn(CC5CCCCO5)c5cc(F)ccc45)nc(N)c32)n1)C(=O)O.
What is the InChIKey of 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is FWDUPEDKPATAAX-HJLWYHJMSA-N. The full InChI is InChI=1S/C28H30FN7O4S/c1-27(2,26(38)39)11-15-13-41-25(31-15)28(3)19-21(30)32-23(33-22(19)34-24(28)37)20-17-8-7-14(29)10-18(17)36(35-20)12-16-6-4-5-9-40-16/h7-8,10,13,16H,4-6,9,11-12H2,1-3H3,(H,38,39)(H3,30,32,33,34,37)/t16?,28-/m0/s1.
What are the key properties of 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid?
3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 579.66 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5S)-4-amino-2-[6-fluoro-1-(oxan-2-ylmethyl)indazol-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 129242925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).