4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine

C30H27FN6O2S — CID 50938827

IUPAC4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccccc2S(C)(=O)=O)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21
InChIInChI=1S/C30H27FN6O2S/c1-17-26(21-7-5-6-8-25(21)40(4,38)39)35-23-14-19(31)9-10-20(23)27(17)37-16-30(2,3)28-24(37)13-18(15-34-28)22-11-12-33-29(32)36-22/h5-15H,16H2,1-4H3,(H2,32,33,36)
InChIKeyBJISHDDMIMFVHM-UHFFFAOYSA-N
MW554.65 g/mol
LogP5.62
Rot. Bonds4

About 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine

4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine (PubChem CID 50938827) has the molecular formula C30H27FN6O2S and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine
PubChem CID50938827
Molecular FormulaC30H27FN6O2S
Molecular Weight554.65 g/mol
Exact Mass554.19
IUPAC Name4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine
SMILESCc1c(-c2ccccc2S(C)(=O)=O)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21
InChIInChI=1S/C30H27FN6O2S/c1-17-26(21-7-5-6-8-25(21)40(4,38)39)35-23-14-19(31)9-10-20(23)27(17)37-16-30(2,3)28-24(37)13-18(15-34-28)22-11-12-33-29(32)36-22/h5-15H,16H2,1-4H3,(H2,32,33,36)
InChIKeyBJISHDDMIMFVHM-UHFFFAOYSA-N
XLogP5.62
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine 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 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine?
The IUPAC name of 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine (CID 50938827) is 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine is Cc1c(-c2ccccc2S(C)(=O)=O)nc2cc(F)ccc2c1N1CC(C)(C)c2ncc(-c3ccnc(N)n3)cc21.
What is the InChIKey of 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine?
The InChIKey is BJISHDDMIMFVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O2S/c1-17-26(21-7-5-6-8-25(21)40(4,38)39)35-23-14-19(31)9-10-20(23)27(17)37-16-30(2,3)28-24(37)13-18(15-34-28)22-11-12-33-29(32)36-22/h5-15H,16H2,1-4H3,(H2,32,33,36).
What are the key properties of 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine?
4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine has a molecular weight of 554.65 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-fluoro-3-methyl-2-(2-methylsulfonylphenyl)quinolin-4-yl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 50938827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).